CID 515029

Chembl131113

Structural Information

Molecular Formula
C19H20ClN5O3S2
SMILES
CCCN1C=NN=C1NS(=O)(=O)C2=C(C=C(C(=C2)C(=O)NC3=CC=C(C=C3)C)Cl)S
InChI
InChI=1S/C19H20ClN5O3S2/c1-3-8-25-11-21-23-19(25)24-30(27,28)17-9-14(15(20)10-16(17)29)18(26)22-13-6-4-12(2)5-7-13/h4-7,9-11,29H,3,8H2,1-2H3,(H,22,26)(H,23,24)
InChIKey
UOJWUCNSORGZQV-UHFFFAOYSA-N
Compound name
2-chloro-N-(4-methylphenyl)-5-[(4-propyl-1,2,4-triazol-3-yl)sulfamoyl]-4-sulfanylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

465.0696 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.07688 206.3
[M+Na]+ 488.05882 215.6
[M-H]- 464.06232 213.1
[M+NH4]+ 483.10342 213.9
[M+K]+ 504.03276 207.3
[M+H-H2O]+ 448.06686 198.2
[M+HCOO]- 510.06780 212.8
[M+CH3COO]- 524.08345 232.2
[M+Na-2H]- 486.04427 205.7
[M]+ 465.06905 213.2
[M]- 465.07015 213.2
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.