CID 295900

4928-87-4

Structural Information

Molecular Formula
C3H3N3O2
SMILES
C1=NNC(=N1)C(=O)O
InChI
InChI=1S/C3H3N3O2/c7-3(8)2-4-1-5-6-2/h1H,(H,7,8)(H,4,5,6)
InChIKey
LJVQHXICFCZRJN-UHFFFAOYSA-N
Compound name
1H-1,2,4-triazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

2517
Patents

113.02253 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.02981 118.6
[M+Na]+ 136.01175 127.5
[M-H]- 112.01525 115.9
[M+NH4]+ 131.05635 137.3
[M+K]+ 151.98569 126.2
[M+H-H2O]+ 96.019790 111.7
[M+HCOO]- 158.02073 138.5
[M+CH3COO]- 172.03638 160.4
[M+Na-2H]- 133.99720 125.1
[M]+ 113.02198 116.2
[M]- 113.02308 116.2
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