CID 384312

Nsc673996

Structural Information

Molecular Formula
C13H12ClN5O2S2
SMILES
CC1=NN2C(=NN=C2NS(=O)(=O)C3=C(C=C(C(=C3)C)Cl)S)C=C1
InChI
InChI=1S/C13H12ClN5O2S2/c1-7-5-11(10(22)6-9(7)14)23(20,21)18-13-16-15-12-4-3-8(2)17-19(12)13/h3-6,22H,1-2H3,(H,16,18)
InChIKey
CBKMGNZRPVFMMI-UHFFFAOYSA-N
Compound name
4-chloro-5-methyl-N-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.0121 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.01938 181.1
[M+Na]+ 392.00132 195.7
[M-H]- 368.00482 185.6
[M+NH4]+ 387.04592 193.4
[M+K]+ 407.97526 187.8
[M+H-H2O]+ 352.00936 174.7
[M+HCOO]- 414.01030 187.8
[M+CH3COO]- 428.02595 192.1
[M+Na-2H]- 389.98677 183.8
[M]+ 369.01155 189.8
[M]- 369.01265 189.8
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.