PubChemLite - Chembl128231 (C21H14Cl2FN5O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC(=O)C2=CC(=C(C=C2Cl)S)S(=O)(=O)NC3=NN=CN3C4=CC=C(C=C4)F)Cl

InChI

InChI=1S/C21H14Cl2FN5O3S2/c22-12-1-5-14(6-2-12)26-20(30)16-9-19(18(33)10-17(16)23)34(31,32)28-21-27-25-11-29(21)15-7-3-13(24)4-8-15/h1-11,33H,(H,26,30)(H,27,28)

InChIKey

BLQIVFFECKDLSX-UHFFFAOYSA-N

Compound name

2-chloro-N-(4-chlorophenyl)-5-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfamoyl]-4-sulfanylbenzamide

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]+	537.99718	215.4
[M+Na]+	559.97912	226.0
[M-H]-	535.98262	223.9
[M+NH4]+	555.02372	220.5
[M+K]+	575.95306	216.8
[M+H-H2O]+	519.98716	206.5
[M+HCOO]-	581.98810	217.0
[M+CH3COO]-	596.00375	222.7
[M+Na-2H]-	557.96457	215.2
[M]+	536.98935	221.7
[M]-	536.99045	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.99718

215.4

[M+Na]+

559.97912

226.0

[M-H]-

535.98262

223.9

[M+NH4]+

555.02372

220.5

[M+K]+

575.95306

216.8

[M+H-H2O]+

519.98716

206.5

[M+HCOO]-

581.98810

217.0

[M+CH3COO]-

596.00375

222.7

[M+Na-2H]-

557.96457

215.2

[M]+

536.98935

221.7

[M]-

536.99045

221.7

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

Chembl128231

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe