PubChemLite - Chembl129376 (C21H14ClF2N5O3S2)

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)F

InChI

InChI=1S/C21H14ClF2N5O3S2/c22-17-10-18(33)19(9-16(17)20(30)26-14-5-1-12(23)2-6-14)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

SAYPYIMYLMBFKU-UHFFFAOYSA-N

Compound name

2-chloro-N-(4-fluorophenyl)-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]+	522.02678	213.3
[M+Na]+	544.00872	224.1
[M-H]-	520.01222	221.0
[M+NH4]+	539.05332	218.3
[M+K]+	559.98266	214.4
[M+H-H2O]+	504.01676	202.9
[M+HCOO]-	566.01770	218.8
[M+CH3COO]-	580.03335	220.8
[M+Na-2H]-	541.99417	213.2
[M]+	521.01895	217.6
[M]-	521.02005	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.02678

213.3

[M+Na]+

544.00872

224.1

[M-H]-

520.01222

221.0

[M+NH4]+

539.05332

218.3

[M+K]+

559.98266

214.4

[M+H-H2O]+

504.01676

202.9

[M+HCOO]-

566.01770

218.8

[M+CH3COO]-

580.03335

220.8

[M+Na-2H]-

541.99417

213.2

[M]+

521.01895

217.6

[M]-

521.02005

217.6

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

Chembl129376

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe