CID 515032

Chembl131451

Structural Information

Molecular Formula
C20H22ClN5O3S2
SMILES
CCCCN1C=NN=C1NS(=O)(=O)C2=C(C=C(C(=C2)C(=O)NCC3=CC=CC=C3)Cl)S
InChI
InChI=1S/C20H22ClN5O3S2/c1-2-3-9-26-13-23-24-20(26)25-31(28,29)18-10-15(16(21)11-17(18)30)19(27)22-12-14-7-5-4-6-8-14/h4-8,10-11,13,30H,2-3,9,12H2,1H3,(H,22,27)(H,24,25)
InChIKey
ZEIGFKHEKWOQGX-UHFFFAOYSA-N
Compound name
N-benzyl-5-[(4-butyl-1,2,4-triazol-3-yl)sulfamoyl]-2-chloro-4-sulfanylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

479.08527 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.09255 209.2
[M+Na]+ 502.07449 217.4
[M-H]- 478.07799 215.6
[M+NH4]+ 497.11909 216.0
[M+K]+ 518.04843 208.9
[M+H-H2O]+ 462.08253 200.7
[M+HCOO]- 524.08347 215.6
[M+CH3COO]- 538.09912 233.7
[M+Na-2H]- 500.05994 209.0
[M]+ 479.08472 216.0
[M]- 479.08582 216.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.