CID 62720548

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

Structural Information

Molecular Formula
C8H11N3O2
SMILES
CN1C(=NC(=N1)C2CC2)CC(=O)O
InChI
InChI=1S/C8H11N3O2/c1-11-6(4-7(12)13)9-8(10-11)5-2-3-5/h5H,2-4H2,1H3,(H,12,13)
InChIKey
NYDJXTARNCUGMT-UHFFFAOYSA-N
Compound name
2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.08513 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.092406 145.7
[M+Na]+ 204.074348 156.7
[M-H]- 180.077854 148.4
[M+NH4]+ 199.118953 158.2
[M+K]+ 220.048288 152.5
[M+H-H2O]+ 164.082390 137.8
[M+HCOO]- 226.083331 165.8
[M+CH3COO]- 240.098981 182.2
[M+Na-2H]- 202.059796 148.4
[M]+ 181.08458142 148.8
[M]- 181.08567858 148.8
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

No patent data available for this compound.