CID 4436040

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

Structural Information

Molecular Formula
C4H5N3O2
SMILES
CC1=NNN=C1C(=O)O
InChI
InChI=1S/C4H5N3O2/c1-2-3(4(8)9)6-7-5-2/h1H3,(H,8,9)(H,5,6,7)
InChIKey
VCFOEWURSYAGKP-UHFFFAOYSA-N
Compound name
5-methyl-2H-triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

193
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 123.0
[M+Na]+ 150.02740 132.5
[M-H]- 126.03090 120.6
[M+NH4]+ 145.07200 141.6
[M+K]+ 166.00134 130.9
[M+H-H2O]+ 110.03544 116.3
[M+HCOO]- 172.03638 142.6
[M+CH3COO]- 186.05203 164.6
[M+Na-2H]- 148.01285 128.3
[M]+ 127.03763 121.4
[M]- 127.03873 121.4
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