CID 386446

Nsc678475

Structural Information

Molecular Formula
C16H15N3O
SMILES
CC1=CC=C(C=C1)CC2=NNC(=O)N2C3=CC=CC=C3
InChI
InChI=1S/C16H15N3O/c1-12-7-9-13(10-8-12)11-15-17-18-16(20)19(15)14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,18,20)
InChIKey
NTNNEQKPZLRLJX-UHFFFAOYSA-N
Compound name
3-[(4-methylphenyl)methyl]-4-phenyl-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

265.12152 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.12880 160.9
[M+Na]+ 288.11074 170.5
[M-H]- 264.11424 166.0
[M+NH4]+ 283.15534 174.3
[M+K]+ 304.08468 163.9
[M+H-H2O]+ 248.11878 150.9
[M+HCOO]- 310.11972 181.5
[M+CH3COO]- 324.13537 172.4
[M+Na-2H]- 286.09619 164.7
[M]+ 265.12097 160.3
[M]- 265.12207 160.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.