PubChemLite - Ethanone, 1,1'-(1,3-propanediylbis(oxy-4,1-phenylene))bis(2,2,2-trifluoro-, bis(o-(propylsulfonyl)oxime) (C25H28F6N2O8S2)

Structural Information

Molecular Formula

SMILES

CCCS(=O)(=O)O/N=C(\C(F)(F)F)/C1=CC=C(C=C1)OCCCOC2=CC=C(C=C2)/C(=N/OS(=O)(=O)CCC)/C(F)(F)F

InChI

InChI=1S/C25H28F6N2O8S2/c1-3-16-42(34,35)40-32-22(24(26,27)28)18-6-10-20(11-7-18)38-14-5-15-39-21-12-8-19(9-13-21)23(25(29,30)31)33-41-43(36,37)17-4-2/h6-13H,3-5,14-17H2,1-2H3/b32-22-,33-23-

InChIKey

KWAQBRYOZOEKCI-DHZXOOEVSA-N

Compound name

[(Z)-[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] propane-1-sulfonate

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]+	663.12642	243.6
[M+Na]+	685.10836	245.4
[M-H]-	661.11186	242.0
[M+NH4]+	680.15296	228.3
[M+K]+	701.08230	241.1
[M+H-H2O]+	645.11640	228.1
[M+HCOO]-	707.11734	237.2
[M+CH3COO]-	721.13299	265.5
[M+Na-2H]-	683.09381	246.3
[M]+	662.11859	247.8
[M]-	662.11969	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.12642

243.6

[M+Na]+

685.10836

245.4

[M-H]-

661.11186

242.0

[M+NH4]+

680.15296

228.3

[M+K]+

701.08230

241.1

[M+H-H2O]+

645.11640

228.1

[M+HCOO]-

707.11734

237.2

[M+CH3COO]-

721.13299

265.5

[M+Na-2H]-

683.09381

246.3

[M]+

662.11859

247.8

[M]-

662.11969

247.8

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-(propylsulfonyl)oxime)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe