CID 384320

Nsc674004

Structural Information

Molecular Formula
C17H14ClN7O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NN(C(=N2)N)C3=NC4=CC=CC=C4N=C3
InChI
InChI=1S/C17H14ClN7O2S2/c1-9-6-14(13(28)7-10(9)18)29(26,27)24-17-22-16(19)25(23-17)15-8-20-11-4-2-3-5-12(11)21-15/h2-8,28H,1H3,(H3,19,22,23,24)
InChIKey
JDXCACKYBVTQAC-UHFFFAOYSA-N
Compound name
N-(5-amino-1-quinoxalin-2-yl-1,2,4-triazol-3-yl)-4-chloro-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

447.0339 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.04118 200.0
[M+Na]+ 470.02312 214.1
[M-H]- 446.02662 206.0
[M+NH4]+ 465.06772 207.0
[M+K]+ 485.99706 204.4
[M+H-H2O]+ 430.03116 192.3
[M+HCOO]- 492.03210 206.1
[M+CH3COO]- 506.04775 209.0
[M+Na-2H]- 468.00857 203.4
[M]+ 447.03335 207.0
[M]- 447.03445 207.0
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.