CID 343985

3-(1-phenylcyclohexyl)propanoic acid

Structural Information

Molecular Formula
C15H20O2
SMILES
C1CCC(CC1)(CCC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C15H20O2/c16-14(17)9-12-15(10-5-2-6-11-15)13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,16,17)
InChIKey
VEXWNPRZTYRANF-UHFFFAOYSA-N
Compound name
3-(1-phenylcyclohexyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

232.14633 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.153606 156.0
[M+Na]+ 255.135548 159.5
[M-H]- 231.139054 160.1
[M+NH4]+ 250.180153 174.3
[M+K]+ 271.109488 156.4
[M+H-H2O]+ 215.143590 149.3
[M+HCOO]- 277.144531 173.8
[M+CH3COO]- 291.160181 187.1
[M+Na-2H]- 253.120996 159.7
[M]+ 232.14578142 151.0
[M]- 232.14687858 151.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe