CID 14454296

72828-79-6

Structural Information

Molecular Formula
C16H12N4O2S
SMILES
C1=CC=C(C=C1)C(=O)NC2=NNC(=S)N2C(=O)C3=CC=CC=C3
InChI
InChI=1S/C16H12N4O2S/c21-13(11-7-3-1-4-8-11)17-15-18-19-16(23)20(15)14(22)12-9-5-2-6-10-12/h1-10H,(H,19,23)(H,17,18,21)
InChIKey
QQDVLOBKDOIASU-UHFFFAOYSA-N
Compound name
N-(4-benzoyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

324.06808 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07536 171.6
[M+Na]+ 347.05730 184.3
[M+NH4]+ 342.10190 177.6
[M+K]+ 363.03124 178.3
[M-H]- 323.06080 175.0
[M+Na-2H]- 345.04275 179.9
[M]+ 324.06753 174.6
[M]- 324.06863 174.6
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

patents stripe