CID 82282786

3-cyclobutyl-3-phenylpropanoic acid

Structural Information

Molecular Formula
C13H16O2
SMILES
C1CC(C1)C(CC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C13H16O2/c14-13(15)9-12(11-7-4-8-11)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,14,15)
InChIKey
AIKYOTNVMIZSEI-UHFFFAOYSA-N
Compound name
3-cyclobutyl-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.11504 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 145.4
[M+Na]+ 227.10426 148.7
[M-H]- 203.10776 149.9
[M+NH4]+ 222.14886 156.6
[M+K]+ 243.07820 149.5
[M+H-H2O]+ 187.11230 133.6
[M+HCOO]- 249.11324 164.0
[M+CH3COO]- 263.12889 187.1
[M+Na-2H]- 225.08971 148.1
[M]+ 204.11449 151.5
[M]- 204.11559 151.5
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.