PubChemLite - N-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]disulfanyl]benzamide (C30H16F12N2O2S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)SSC3=CC=CC=C3C(=O)NC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C30H16F12N2O2S2/c31-27(32,33)15-9-16(28(34,35)36)12-19(11-15)43-25(45)21-5-1-3-7-23(21)47-48-24-8-4-2-6-22(24)26(46)44-20-13-17(29(37,38)39)10-18(14-20)30(40,41)42/h1-14H,(H,43,45)(H,44,46)

InChIKey

CXHMSESVHOAWJC-UHFFFAOYSA-N

Compound name

N-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]disulfanyl]benzamide

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]+	729.05342	251.1
[M+Na]+	751.03536	257.7
[M-H]-	727.03886	246.9
[M+NH4]+	746.07996	248.2
[M+K]+	767.00930	246.9
[M+H-H2O]+	711.04340	230.9
[M+HCOO]-	773.04434	244.9
[M+CH3COO]-	787.05999	274.9
[M+Na-2H]-	749.02081	247.9
[M]+	728.04559	239.4
[M]-	728.04669	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.05342

251.1

[M+Na]+

751.03536

257.7

[M-H]-

727.03886

246.9

[M+NH4]+

746.07996

248.2

[M+K]+

767.00930

246.9

[M+H-H2O]+

711.04340

230.9

[M+HCOO]-

773.04434

244.9

[M+CH3COO]-

787.05999

274.9

[M+Na-2H]-

749.02081

247.9

[M]+

728.04559

239.4

[M]-

728.04669

239.4

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

N-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenyl]disulfanyl]benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe