PubChemLite - Ethanone, 1,1'-(1,3-propanediylbis(oxy-4,1-phenylene))bis(2,2,2-trifluoro-, bis(o-((4-methylphenyl)sulfonyl)oxime) (C33H28F6N2O8S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)O/N=C(\C(F)(F)F)/C2=CC=C(C=C2)OCCCOC3=CC=C(C=C3)/C(=N/OS(=O)(=O)C4=CC=C(C=C4)C)/C(F)(F)F

InChI

InChI=1S/C33H28F6N2O8S2/c1-22-4-16-28(17-5-22)50(42,43)48-40-30(32(34,35)36)24-8-12-26(13-9-24)46-20-3-21-47-27-14-10-25(11-15-27)31(33(37,38)39)41-49-51(44,45)29-18-6-23(2)7-19-29/h4-19H,3,20-21H2,1-2H3/b40-30-,41-31-

InChIKey

TUBYYMWIJQUBNW-QLVAPADBSA-N

Compound name

[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-(4-methylphenyl)sulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] 4-methylbenzenesulfonate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	759.12642	268.2
[M+Na]+	781.10836	270.3
[M-H]-	757.11186	272.4
[M+NH4]+	776.15296	263.5
[M+K]+	797.08230	265.7
[M+H-H2O]+	741.11640	250.4
[M+HCOO]-	803.11734	271.1
[M+CH3COO]-	817.13299	281.8
[M+Na-2H]-	779.09381	271.8
[M]+	758.11859	270.9
[M]-	758.11969	270.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

759.12642

268.2

[M+Na]+

781.10836

270.3

[M-H]-

757.11186

272.4

[M+NH4]+

776.15296

263.5

[M+K]+

797.08230

265.7

[M+H-H2O]+

741.11640

250.4

[M+HCOO]-

803.11734

271.1

[M+CH3COO]-

817.13299

281.8

[M+Na-2H]-

779.09381

271.8

[M]+

758.11859

270.9

[M]-

758.11969

270.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ethanone, 1,1'-(1,3-propanediylbis(oxy-4,1-phenylene))bis(2,2,2-trifluoro-, bis(o-((4-methylphenyl)sulfonyl)oxime)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe