CID 380927

Nsc666713

Structural Information

Molecular Formula
C17H16ClN5O4S2
SMILES
CC1=CC(=C(C=C1Cl)SCC(=O)O)S(=O)(=O)NC2=NNC(=N2)NC3=CC=CC=C3
InChI
InChI=1S/C17H16ClN5O4S2/c1-10-7-14(13(8-12(10)18)28-9-15(24)25)29(26,27)23-17-20-16(21-22-17)19-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,24,25)(H3,19,20,21,22,23)
InChIKey
AKDJNADAIFOALR-UHFFFAOYSA-N
Compound name
2-[2-[(5-anilino-1H-1,2,4-triazol-3-yl)sulfamoyl]-5-chloro-4-methylphenyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.03323 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.04051 197.1
[M+Na]+ 476.02245 205.1
[M-H]- 452.02595 201.3
[M+NH4]+ 471.06705 203.4
[M+K]+ 491.99639 196.5
[M+H-H2O]+ 436.03049 189.9
[M+HCOO]- 498.03143 201.9
[M+CH3COO]- 512.04708 224.0
[M+Na-2H]- 474.00790 198.4
[M]+ 453.03268 201.0
[M]- 453.03378 201.0
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.