CID 22660131

220875-85-4

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: 30
Patents: 204.11504 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	205.12232	147.5
[M+Na]+	227.10426	152.9
[M-H]-	203.10776	152.4
[M+NH4]+	222.14886	169.0
[M+K]+	243.07820	150.0
[M+H-H2O]+	187.11230	141.8
[M+HCOO]-	249.11324	168.3
[M+CH3COO]-	263.12889	180.6
[M+Na-2H]-	225.08971	150.9
[M]+	204.11449	144.1
[M]-	204.11559	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe