PubChemLite - Schembl6811539 (C21H16ClF2N3O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H16ClF2N3O3S2/c1-32(29,30)18-10-9-14(11-15(18)22)27-21(31)26-13-7-5-12(6-8-13)25-20(28)19-16(23)3-2-4-17(19)24/h2-11H,1H3,(H,25,28)(H2,26,27,31)

InChIKey

PJJYMGAVXRANDX-UHFFFAOYSA-N

Compound name

N-[4-[(3-chloro-4-methylsulfonylphenyl)carbamothioylamino]phenyl]-2,6-difluorobenzamide

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]+	496.03624	207.1
[M+Na]+	518.01818	214.2
[M-H]-	494.02168	213.6
[M+NH4]+	513.06278	214.5
[M+K]+	533.99212	204.9
[M+H-H2O]+	478.02622	197.3
[M+HCOO]-	540.02716	213.7
[M+CH3COO]-	554.04281	239.6
[M+Na-2H]-	516.00363	207.4
[M]+	495.02841	208.8
[M]-	495.02951	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.03624

207.1

[M+Na]+

518.01818

214.2

[M-H]-

494.02168

213.6

[M+NH4]+

513.06278

214.5

[M+K]+

533.99212

204.9

[M+H-H2O]+

478.02622

197.3

[M+HCOO]-

540.02716

213.7

[M+CH3COO]-

554.04281

239.6

[M+Na-2H]-

516.00363

207.4

[M]+

495.02841

208.8

[M]-

495.02951

208.8

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

Schembl6811539

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe