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

706
Patents

127.03818 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.045456 121.9
[M+Na]+ 150.027398 131.9
[M-H]- 126.030904 120.9
[M+NH4]+ 145.072003 141.2
[M+K]+ 166.001338 131.2
[M+H-H2O]+ 110.035440 115.0
[M+HCOO]- 172.036381 143.1
[M+CH3COO]- 186.052031 167.1
[M+Na-2H]- 148.012846 127.8
[M]+ 127.03763142 122.3
[M]- 127.03872858 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

literature stripe

Patent stripe

patents stripe