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 146.5
[M+Na]+ 227.10426 153.1
[M+NH4]+ 222.14886 150.6
[M+K]+ 243.07820 149.3
[M-H]- 203.10776 146.3
[M+Na-2H]- 225.08971 150.4
[M]+ 204.11449 146.0
[M]- 204.11559 146.0
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.