CID 21981802

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

Structural Information

Molecular Formula
C4H5N3O2
SMILES
CN1C=NC(=N1)C(=O)O
InChI
InChI=1S/C4H5N3O2/c1-7-2-5-3(6-7)4(8)9/h2H,1H3,(H,8,9)
InChIKey
PMEKKJJZHNQEIZ-UHFFFAOYSA-N
Compound name
1-methyl-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

425
Patents

127.03818 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.04546 123.3
[M+Na]+ 150.02740 134.0
[M+NH4]+ 145.07200 129.5
[M+K]+ 166.00134 132.4
[M-H]- 126.03090 121.3
[M+Na-2H]- 148.01285 127.7
[M]+ 127.03763 123.8
[M]- 127.03873 123.8
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