CID 387263

Nsc680860

Structural Information

Molecular Formula
C16H16N4O
SMILES
CC1=CC=C(C=C1)CC2=NNC(=O)N2NC3=CC=CC=C3
InChI
InChI=1S/C16H16N4O/c1-12-7-9-13(10-8-12)11-15-17-18-16(21)20(15)19-14-5-3-2-4-6-14/h2-10,19H,11H2,1H3,(H,18,21)
InChIKey
SBHMHYMACDFEQI-UHFFFAOYSA-N
Compound name
4-anilino-3-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.13242 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13970 164.1
[M+Na]+ 303.12164 172.7
[M-H]- 279.12514 169.3
[M+NH4]+ 298.16624 176.6
[M+K]+ 319.09558 166.1
[M+H-H2O]+ 263.12968 153.8
[M+HCOO]- 325.13062 185.8
[M+CH3COO]- 339.14627 175.1
[M+Na-2H]- 301.10709 168.7
[M]+ 280.13187 162.9
[M]- 280.13297 162.9
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.