PubChemLite - Schembl6811652 (C22H20FN3O4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=CC=C3)S(=O)(=O)CCO)F

InChI

InChI=1S/C22H20FN3O4S2/c23-20-7-2-1-6-19(20)21(28)24-15-8-10-16(11-9-15)25-22(31)26-17-4-3-5-18(14-17)32(29,30)13-12-27/h1-11,14,27H,12-13H2,(H,24,28)(H2,25,26,31)

InChIKey

UQTNDAFCTSPFPK-UHFFFAOYSA-N

Compound name

2-fluoro-N-[4-[[3-(2-hydroxyethylsulfonyl)phenyl]carbamothioylamino]phenyl]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]+	474.09520	205.2
[M+Na]+	496.07714	209.0
[M-H]-	472.08064	210.5
[M+NH4]+	491.12174	211.2
[M+K]+	512.05108	200.8
[M+H-H2O]+	456.08518	194.8
[M+HCOO]-	518.08612	215.6
[M+CH3COO]-	532.10177	234.2
[M+Na-2H]-	494.06259	207.3
[M]+	473.08737	204.4
[M]-	473.08847	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.09520

205.2

[M+Na]+

496.07714

209.0

[M-H]-

472.08064

210.5

[M+NH4]+

491.12174

211.2

[M+K]+

512.05108

200.8

[M+H-H2O]+

456.08518

194.8

[M+HCOO]-

518.08612

215.6

[M+CH3COO]-

532.10177

234.2

[M+Na-2H]-

494.06259

207.3

[M]+

473.08737

204.4

[M]-

473.08847

204.4

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

Schembl6811652

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe