CID 385485

Nsc676721

Structural Information

Molecular Formula
C14H12N4O
SMILES
C1=CC=C(C=C1)C2=NNC(=O)N2NC3=CC=CC=C3
InChI
InChI=1S/C14H12N4O/c19-14-16-15-13(11-7-3-1-4-8-11)18(14)17-12-9-5-2-6-10-12/h1-10,17H,(H,16,19)
InChIKey
YYVYJIBWMYCEGR-UHFFFAOYSA-N
Compound name
4-anilino-3-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

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10838 154.4
[M+Na]+ 275.09032 163.1
[M-H]- 251.09382 159.6
[M+NH4]+ 270.13492 167.7
[M+K]+ 291.06426 156.9
[M+H-H2O]+ 235.09836 144.3
[M+HCOO]- 297.09930 176.8
[M+CH3COO]- 311.11495 166.0
[M+Na-2H]- 273.07577 160.9
[M]+ 252.10055 152.2
[M]- 252.10165 152.2
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.