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]+ 205.122316 145.4
[M+Na]+ 227.104258 148.7
[M-H]- 203.107764 149.9
[M+NH4]+ 222.148863 156.6
[M+K]+ 243.078198 149.5
[M+H-H2O]+ 187.112300 133.6
[M+HCOO]- 249.113241 164.0
[M+CH3COO]- 263.128891 187.1
[M+Na-2H]- 225.089706 148.1
[M]+ 204.11449142 151.5
[M]- 204.11558858 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.