CID 5468724

Nsc675224

Structural Information

Molecular Formula
C16H14N4O
SMILES
C1=CC=C(C=C1)CC2=NNC(=O)N2/N=C/C3=CC=CC=C3
InChI
InChI=1S/C16H14N4O/c21-16-19-18-15(11-13-7-3-1-4-8-13)20(16)17-12-14-9-5-2-6-10-14/h1-10,12H,11H2,(H,19,21)/b17-12+
InChIKey
NRDSBBVQVGMRRD-SFQUDFHCSA-N
Compound name
3-benzyl-4-[(E)-benzylideneamino]-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.11676 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12404 162.9
[M+Na]+ 301.10598 171.4
[M-H]- 277.10948 169.1
[M+NH4]+ 296.15058 175.8
[M+K]+ 317.07992 165.1
[M+H-H2O]+ 261.11402 152.1
[M+HCOO]- 323.11496 186.3
[M+CH3COO]- 337.13061 174.3
[M+Na-2H]- 299.09143 168.7
[M]+ 278.11621 162.3
[M]- 278.11731 162.3
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.