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]+ 182.09241 145.7
[M+Na]+ 204.07435 156.7
[M-H]- 180.07785 148.4
[M+NH4]+ 199.11895 158.2
[M+K]+ 220.04829 152.5
[M+H-H2O]+ 164.08239 137.8
[M+HCOO]- 226.08333 165.8
[M+CH3COO]- 240.09898 182.2
[M+Na-2H]- 202.05980 148.4
[M]+ 181.08458 148.8
[M]- 181.08568 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.