CID 478529

3-(4-aminophenyl)-4-phenyl-1h-1,2,4-triazol-5-one

Structural Information

Molecular Formula
C14H12N4O
SMILES
C1=CC=C(C=C1)N2C(=NNC2=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C14H12N4O/c15-11-8-6-10(7-9-11)13-16-17-14(19)18(13)12-4-2-1-3-5-12/h1-9H,15H2,(H,17,19)
InChIKey
XZCSQAZWQRCQDB-UHFFFAOYSA-N
Compound name
3-(4-aminophenyl)-4-phenyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.1011 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10838 155.7
[M+Na]+ 275.09032 165.4
[M-H]- 251.09382 160.8
[M+NH4]+ 270.13492 169.1
[M+K]+ 291.06426 158.8
[M+H-H2O]+ 235.09836 145.9
[M+HCOO]- 297.09930 177.5
[M+CH3COO]- 311.11495 167.4
[M+Na-2H]- 273.07577 160.4
[M]+ 252.10055 153.0
[M]- 252.10165 153.0
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.