PubChemLite - Chembl338005 (C21H15ClFN5O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H15ClFN5O3S2/c22-17-11-18(32)19(10-16(17)20(29)25-14-4-2-1-3-5-14)33(30,31)27-21-26-24-12-28(21)15-8-6-13(23)7-9-15/h1-12,32H,(H,25,29)(H,26,27)

InChIKey

PNOIMBLPSKUCFF-UHFFFAOYSA-N

Compound name

2-chloro-5-[[4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfamoyl]-N-phenyl-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]+	504.03618	211.0
[M+Na]+	526.01812	221.1
[M-H]-	502.02162	219.7
[M+NH4]+	521.06272	216.6
[M+K]+	541.99206	211.9
[M+H-H2O]+	486.02616	201.4
[M+HCOO]-	548.02710	217.5
[M+CH3COO]-	562.04275	218.8
[M+Na-2H]-	524.00357	212.0
[M]+	503.02835	215.7
[M]-	503.02945	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.03618

211.0

[M+Na]+

526.01812

221.1

[M-H]-

502.02162

219.7

[M+NH4]+

521.06272

216.6

[M+K]+

541.99206

211.9

[M+H-H2O]+

486.02616

201.4

[M+HCOO]-

548.02710

217.5

[M+CH3COO]-

562.04275

218.8

[M+Na-2H]-

524.00357

212.0

[M]+

503.02835

215.7

[M]-

503.02945

215.7

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

Chembl338005

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe