CID 135509210

Nsc680861

Structural Information

Molecular Formula
C16H14N4O2
SMILES
C1=CC=C(C=C1)CC2=NNC(=O)N2/N=C/C3=CC=CC=C3O
InChI
InChI=1S/C16H14N4O2/c21-14-9-5-4-8-13(14)11-17-20-15(18-19-16(20)22)10-12-6-2-1-3-7-12/h1-9,11,21H,10H2,(H,19,22)/b17-11+
InChIKey
GRPIWYDIKXDVSR-GZTJUZNOSA-N
Compound name
3-benzyl-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.11166 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.11894 166.5
[M+Na]+ 317.10088 175.3
[M-H]- 293.10438 171.8
[M+NH4]+ 312.14548 178.3
[M+K]+ 333.07482 168.8
[M+H-H2O]+ 277.10892 156.1
[M+HCOO]- 339.10986 188.6
[M+CH3COO]- 353.12551 177.4
[M+Na-2H]- 315.08633 171.2
[M]+ 294.11111 165.9
[M]- 294.11221 165.9
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.