CID 9571525

Nsc678399

Structural Information

Molecular Formula
C14H11N5O
SMILES
C1=CC=C(C=C1)C2=NNC(=O)N2/N=C/C3=CC=NC=C3
InChI
InChI=1S/C14H11N5O/c20-14-18-17-13(12-4-2-1-3-5-12)19(14)16-10-11-6-8-15-9-7-11/h1-10H,(H,18,20)/b16-10+
InChIKey
UZVUYTGFIYCSMG-MHWRWJLKSA-N
Compound name
3-phenyl-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

265.09637 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.10365 158.6
[M+Na]+ 288.08559 168.1
[M-H]- 264.08909 163.7
[M+NH4]+ 283.13019 170.7
[M+K]+ 304.05953 161.8
[M+H-H2O]+ 248.09363 147.4
[M+HCOO]- 310.09457 181.2
[M+CH3COO]- 324.11022 170.1
[M+Na-2H]- 286.07104 165.4
[M]+ 265.09582 157.9
[M]- 265.09692 157.9
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.