CID 7019477

2-(3-methyl-1h-1,2,4-triazol-5-yl)acetic acid

Structural Information

Molecular Formula
C5H7N3O2
SMILES
CC1=NC(=NN1)CC(=O)O
InChI
InChI=1S/C5H7N3O2/c1-3-6-4(8-7-3)2-5(9)10/h2H2,1H3,(H,9,10)(H,6,7,8)
InChIKey
RIRHAWIZPRZONH-UHFFFAOYSA-N
Compound name
2-(5-methyl-1H-1,2,4-triazol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

141.05383 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.06111 127.5
[M+Na]+ 164.04305 136.6
[M-H]- 140.04655 125.0
[M+NH4]+ 159.08765 145.5
[M+K]+ 180.01699 134.7
[M+H-H2O]+ 124.05109 120.6
[M+HCOO]- 186.05203 146.8
[M+CH3COO]- 200.06768 167.6
[M+Na-2H]- 162.02850 132.3
[M]+ 141.05328 126.3
[M]- 141.05438 126.3
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