CID 380939

Nsc666725

Structural Information

Molecular Formula
C13H11ClN4O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NN=C3N2C=CC=C3
InChI
InChI=1S/C13H11ClN4O2S2/c1-8-6-11(10(21)7-9(8)14)22(19,20)17-13-16-15-12-4-2-3-5-18(12)13/h2-7,21H,1H3,(H,16,17)
InChIKey
SGQVCISIURHRNX-UHFFFAOYSA-N
Compound name
4-chloro-5-methyl-2-sulfanyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

354.0012 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.00848 176.7
[M+Na]+ 376.99042 190.6
[M-H]- 352.99392 182.1
[M+NH4]+ 372.03502 190.7
[M+K]+ 392.96436 182.9
[M+H-H2O]+ 336.99846 170.5
[M+HCOO]- 398.99940 184.8
[M+CH3COO]- 413.01505 188.2
[M+Na-2H]- 374.97587 180.2
[M]+ 354.00065 184.7
[M]- 354.00175 184.7
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

patents stripe