CID 145910343

2378502-87-3

Structural Information

Molecular Formula
C8H11N3O2
SMILES
C1C(CC1N2C=NN=C2)CC(=O)O
InChI
InChI=1S/C8H11N3O2/c12-8(13)3-6-1-7(2-6)11-4-9-10-5-11/h4-7H,1-3H2,(H,12,13)
InChIKey
JWTSYWQBJHXXLF-UHFFFAOYSA-N
Compound name
2-[3-(1,2,4-triazol-4-yl)cyclobutyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.08513 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.092406 136.5
[M+Na]+ 204.074348 142.6
[M-H]- 180.077854 137.7
[M+NH4]+ 199.118953 146.8
[M+K]+ 220.048288 143.9
[M+H-H2O]+ 164.082390 123.4
[M+HCOO]- 226.083331 154.4
[M+CH3COO]- 240.098981 180.8
[M+Na-2H]- 202.059796 139.7
[M]+ 181.08458142 143.9
[M]- 181.08567858 143.9
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.