CID 90345164

Sodium 5-benzyl-1h-1,2,4-triazole-3-carboxylate

Structural Information

Molecular Formula
C10H9N3O2
SMILES
C1=CC=C(C=C1)CC2=NC(=NN2)C(=O)O
InChI
InChI=1S/C10H9N3O2/c14-10(15)9-11-8(12-13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)(H,11,12,13)
InChIKey
WTZOKLZJHWSCBN-UHFFFAOYSA-N
Compound name
5-benzyl-1H-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

130
Patents

203.06947 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.07675 143.7
[M+Na]+ 226.05869 155.7
[M+NH4]+ 221.10329 149.9
[M+K]+ 242.03263 152.7
[M-H]- 202.06219 144.0
[M+Na-2H]- 224.04414 150.4
[M]+ 203.06892 145.2
[M]- 203.07002 145.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe