CID 5468849

Nsc677776

Structural Information

Molecular Formula
C16H14N4O
SMILES
CC1=CC=C(C=C1)C2=NNC(=O)N2/N=C/C3=CC=CC=C3
InChI
InChI=1S/C16H14N4O/c1-12-7-9-14(10-8-12)15-18-19-16(21)20(15)17-11-13-5-3-2-4-6-13/h2-11H,1H3,(H,19,21)/b17-11+
InChIKey
BXGQQBNWMMLBRN-GZTJUZNOSA-N
Compound name
4-[(E)-benzylideneamino]-3-(4-methylphenyl)-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

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12404 163.6
[M+Na]+ 301.10598 173.1
[M-H]- 277.10948 170.2
[M+NH4]+ 296.15058 176.9
[M+K]+ 317.07992 166.7
[M+H-H2O]+ 261.11402 153.1
[M+HCOO]- 323.11496 187.0
[M+CH3COO]- 337.13061 175.4
[M+Na-2H]- 299.09143 168.6
[M]+ 278.11621 163.5
[M]- 278.11731 163.5
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.