CID 22660131

1-benzylcyclopentanecarboxylic acid

Structural Information

Molecular Formula
C13H16O2
SMILES
C1CCC(C1)(CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H16O2/c14-12(15)13(8-4-5-9-13)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,15)
InChIKey
PJWROSNRJZXGHJ-UHFFFAOYSA-N
Compound name
1-benzylcyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
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 148.1
[M+Na]+ 227.10426 158.8
[M+NH4]+ 222.14886 158.1
[M+K]+ 243.07820 152.2
[M-H]- 203.10776 151.0
[M+Na-2H]- 225.08971 155.9
[M]+ 204.11449 150.4
[M]- 204.11559 150.4
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

patents stripe