CID 386142

Nsc677774

Structural Information

Molecular Formula
C15H12N4O2
SMILES
C1=CC=C(C=C1)C2=NN(C(=O)N2N)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C15H12N4O2/c16-18-13(11-7-3-1-4-8-11)17-19(15(18)21)14(20)12-9-5-2-6-10-12/h1-10H,16H2
InChIKey
KUWWLVAPUPYSTN-UHFFFAOYSA-N
Compound name
4-amino-2-benzoyl-5-phenyl-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.09604 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.10332 162.6
[M+Na]+ 303.08526 172.0
[M-H]- 279.08876 169.1
[M+NH4]+ 298.12986 175.3
[M+K]+ 319.05920 166.7
[M+H-H2O]+ 263.09330 152.4
[M+HCOO]- 325.09424 184.9
[M+CH3COO]- 339.10989 174.3
[M+Na-2H]- 301.07071 166.1
[M]+ 280.09549 162.0
[M]- 280.09659 162.0
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.