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]+ 192.07675 138.6
[M+Na]+ 214.05869 148.5
[M-H]- 190.06219 139.5
[M+NH4]+ 209.10329 154.6
[M+K]+ 230.03263 144.2
[M+H-H2O]+ 174.06673 130.5
[M+HCOO]- 236.06767 159.0
[M+CH3COO]- 250.08332 175.7
[M+Na-2H]- 212.04414 144.2
[M]+ 191.06892 137.4
[M]- 191.07002 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.