CID 380930

Nsc666716

Structural Information

Molecular Formula
C16H16ClN5O3S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NNC(=N2)NC3=CC=C(C=C3)OC
InChI
InChI=1S/C16H16ClN5O3S2/c1-9-7-14(13(26)8-12(9)17)27(23,24)22-16-19-15(20-21-16)18-10-3-5-11(25-2)6-4-10/h3-8,26H,1-2H3,(H3,18,19,20,21,22)
InChIKey
ONYBCDREBRLIKV-UHFFFAOYSA-N
Compound name
4-chloro-N-[5-(4-methoxyanilino)-1H-1,2,4-triazol-3-yl]-5-methyl-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

425.0383 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.04558 193.6
[M+Na]+ 448.02752 203.9
[M-H]- 424.03102 199.5
[M+NH4]+ 443.07212 202.3
[M+K]+ 464.00146 195.4
[M+H-H2O]+ 408.03556 186.2
[M+HCOO]- 470.03650 200.6
[M+CH3COO]- 484.05215 222.0
[M+Na-2H]- 446.01297 194.9
[M]+ 425.03775 199.0
[M]- 425.03885 199.0
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.