CID 9571952

Nsc677779

Structural Information

Molecular Formula
C15H13N5O
SMILES
C1=CC=C(C=C1)CC2=NNC(=O)N2/N=C/C3=CC=NC=C3
InChI
InChI=1S/C15H13N5O/c21-15-19-18-14(10-12-4-2-1-3-5-12)20(15)17-11-13-6-8-16-9-7-13/h1-9,11H,10H2,(H,19,21)/b17-11+
InChIKey
CBHXEWVBAQQUET-GZTJUZNOSA-N
Compound name
3-benzyl-4-[(E)-pyridin-4-ylmethylideneamino]-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.112 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.11928 163.0
[M+Na]+ 302.10122 171.9
[M-H]- 278.10472 167.9
[M+NH4]+ 297.14582 174.4
[M+K]+ 318.07516 165.5
[M+H-H2O]+ 262.10926 151.5
[M+HCOO]- 324.11020 185.2
[M+CH3COO]- 338.12585 174.0
[M+Na-2H]- 300.08667 169.2
[M]+ 279.11145 162.5
[M]- 279.11255 162.5
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.