CID 136306228

5-hydroxy-1-methyl-1h-1,2,4-triazole-3-carboxylic acid

Structural Information

Molecular Formula
C4H5N3O3
SMILES
CN1C(=O)NC(=N1)C(=O)O
InChI
InChI=1S/C4H5N3O3/c1-7-4(10)5-2(6-7)3(8)9/h1H3,(H,8,9)(H,5,6,10)
InChIKey
PWELPWHVKYHTOK-UHFFFAOYSA-N
Compound name
1-methyl-5-oxo-4H-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

143.0331 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.04038 124.7
[M+Na]+ 166.02232 135.3
[M-H]- 142.02582 122.7
[M+NH4]+ 161.06692 142.8
[M+K]+ 181.99626 133.5
[M+H-H2O]+ 126.03036 118.2
[M+HCOO]- 188.03130 144.7
[M+CH3COO]- 202.04695 167.1
[M+Na-2H]- 164.00777 129.3
[M]+ 143.03255 124.2
[M]- 143.03365 124.2
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

patents stripe