CID 468922

2-chloro-5-[(4-isobutyl-1,2,4-triazol-3-yl)sulfamoyl]-n-methyl-4-sulfanyl-benzamide

Structural Information

Molecular Formula
C14H18ClN5O3S2
SMILES
CC(C)CN1C=NN=C1NS(=O)(=O)C2=C(C=C(C(=C2)C(=O)NC)Cl)S
InChI
InChI=1S/C14H18ClN5O3S2/c1-8(2)6-20-7-17-18-14(20)19-25(22,23)12-4-9(13(21)16-3)10(15)5-11(12)24/h4-5,7-8,24H,6H2,1-3H3,(H,16,21)(H,18,19)
InChIKey
RBYOGOVEUAWWOE-UHFFFAOYSA-N
Compound name
2-chloro-N-methyl-5-[[4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfamoyl]-4-sulfanylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.05396 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.06124 189.2
[M+Na]+ 426.04318 198.0
[M-H]- 402.04668 193.1
[M+NH4]+ 421.08778 199.4
[M+K]+ 442.01712 191.6
[M+H-H2O]+ 386.05122 182.3
[M+HCOO]- 448.05216 194.7
[M+CH3COO]- 462.06781 221.4
[M+Na-2H]- 424.02863 187.9
[M]+ 403.05341 195.7
[M]- 403.05451 195.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.