CID 387262

Nsc680858

Structural Information

Molecular Formula
C9H9N3O2
SMILES
C1=CC=C(C=C1)CC2=NNC(=O)N2O
InChI
InChI=1S/C9H9N3O2/c13-9-11-10-8(12(9)14)6-7-4-2-1-3-5-7/h1-5,14H,6H2,(H,11,13)
InChIKey
CNVZJJQWITYKCV-UHFFFAOYSA-N
Compound name
3-benzyl-4-hydroxy-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.06947 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.076746 138.6
[M+Na]+ 214.058688 148.5
[M-H]- 190.062194 139.5
[M+NH4]+ 209.103293 154.6
[M+K]+ 230.032628 144.2
[M+H-H2O]+ 174.066730 130.5
[M+HCOO]- 236.067671 159.0
[M+CH3COO]- 250.083321 175.7
[M+Na-2H]- 212.044136 144.2
[M]+ 191.06892142 137.4
[M]- 191.07001858 137.4
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.