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]+ 253.108376 154.4
[M+Na]+ 275.090318 163.1
[M-H]- 251.093824 159.6
[M+NH4]+ 270.134923 167.7
[M+K]+ 291.064258 156.9
[M+H-H2O]+ 235.098360 144.3
[M+HCOO]- 297.099301 176.8
[M+CH3COO]- 311.114951 166.0
[M+Na-2H]- 273.075766 160.9
[M]+ 252.10055142 152.2
[M]- 252.10164858 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.