PubChemLite - Schembl6816200 (C21H18ClFN4O3S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl

InChI

InChI=1S/C21H18ClFN4O3S2/c1-32(29,30)27-19-11-10-15(12-17(19)22)26-21(31)25-14-8-6-13(7-9-14)24-20(28)16-4-2-3-5-18(16)23/h2-12,27H,1H3,(H,24,28)(H2,25,26,31)

InChIKey

ABLXTILENPDUHD-UHFFFAOYSA-N

Compound name

N-[4-[[3-chloro-4-(methanesulfonamido)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide

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]+	493.05658	207.6
[M+Na]+	515.03852	213.0
[M-H]-	491.04202	214.9
[M+NH4]+	510.08312	214.6
[M+K]+	531.01246	204.1
[M+H-H2O]+	475.04656	198.3
[M+HCOO]-	537.04750	216.2
[M+CH3COO]-	551.06315	241.0
[M+Na-2H]-	513.02397	210.1
[M]+	492.04875	209.1
[M]-	492.04985	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.05658

207.6

[M+Na]+

515.03852

213.0

[M-H]-

491.04202

214.9

[M+NH4]+

510.08312

214.6

[M+K]+

531.01246

204.1

[M+H-H2O]+

475.04656

198.3

[M+HCOO]-

537.04750

216.2

[M+CH3COO]-

551.06315

241.0

[M+Na-2H]-

513.02397

210.1

[M]+

492.04875

209.1

[M]-

492.04985

209.1

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

Schembl6816200

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe