CID 380933

Nsc666719

Structural Information

Molecular Formula
C19H16ClN5O2S2
SMILES
CC1=CC(=C(C=C1Cl)S)S(=O)(=O)NC2=NNC(=N2)NC3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C19H16ClN5O2S2/c1-11-8-17(16(28)10-15(11)20)29(26,27)25-19-22-18(23-24-19)21-14-7-6-12-4-2-3-5-13(12)9-14/h2-10,28H,1H3,(H3,21,22,23,24,25)
InChIKey
FVYYYOQJBIBEHF-UHFFFAOYSA-N
Compound name
4-chloro-5-methyl-N-[5-(naphthalen-2-ylamino)-1H-1,2,4-triazol-3-yl]-2-sulfanylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

445.0434 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.05068 198.5
[M+Na]+ 468.03262 210.6
[M-H]- 444.03612 205.4
[M+NH4]+ 463.07722 207.6
[M+K]+ 484.00656 200.7
[M+H-H2O]+ 428.04066 191.4
[M+HCOO]- 490.04160 205.8
[M+CH3COO]- 504.05725 207.6
[M+Na-2H]- 466.01807 202.7
[M]+ 445.04285 204.5
[M]- 445.04395 204.5
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