CID 51063857

Sodium 1-methyl-1h-1,2,4-triazole-5-carboxylate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

83
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 121.9
[M+Na]+ 150.02740 131.9
[M-H]- 126.03090 120.9
[M+NH4]+ 145.07200 141.2
[M+K]+ 166.00134 131.2
[M+H-H2O]+ 110.03544 115.0
[M+HCOO]- 172.03638 143.1
[M+CH3COO]- 186.05203 167.1
[M+Na-2H]- 148.01285 127.8
[M]+ 127.03763 122.3
[M]- 127.03873 122.3
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