PubChemLite - 96835-63-1 (C28H18F6N2O2S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H18F6N2O2S2/c29-27(30,31)17-7-5-9-19(15-17)35-25(37)21-11-1-3-13-23(21)39-40-24-14-4-2-12-22(24)26(38)36-20-10-6-8-18(16-20)28(32,33)34/h1-16H,(H,35,37)(H,36,38)

InChIKey

WHSBVRBPSIYEHO-UHFFFAOYSA-N

Compound name

N-[3-(trifluoromethyl)phenyl]-2-[[2-[[3-(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]+	593.07868	229.1
[M+Na]+	615.06062	234.6
[M-H]-	591.06412	231.9
[M+NH4]+	610.10522	231.2
[M+K]+	631.03456	224.4
[M+H-H2O]+	575.06866	213.4
[M+HCOO]-	637.06960	232.3
[M+CH3COO]-	651.08525	254.4
[M+Na-2H]-	613.04607	228.0
[M]+	592.07085	224.0
[M]-	592.07195	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.07868

229.1

[M+Na]+

615.06062

234.6

[M-H]-

591.06412

231.9

[M+NH4]+

610.10522

231.2

[M+K]+

631.03456

224.4

[M+H-H2O]+

575.06866

213.4

[M+HCOO]-

637.06960

232.3

[M+CH3COO]-

651.08525

254.4

[M+Na-2H]-

613.04607

228.0

[M]+

592.07085

224.0

[M]-

592.07195

224.0

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

96835-63-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe