CID 37846

4-(cyclopentylmethyl)benzoic acid

Structural Information

Molecular Formula
C13H16O2
SMILES
C1CCC(C1)CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C13H16O2/c14-13(15)12-7-5-11(6-8-12)9-10-3-1-2-4-10/h5-8,10H,1-4,9H2,(H,14,15)
InChIKey
PKWZNPSKWPVPGF-UHFFFAOYSA-N
Compound name
4-(cyclopentylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.11504 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 146.6
[M+Na]+ 227.10426 152.0
[M-H]- 203.10776 151.5
[M+NH4]+ 222.14886 166.3
[M+K]+ 243.07820 148.9
[M+H-H2O]+ 187.11230 140.4
[M+HCOO]- 249.11324 167.4
[M+CH3COO]- 263.12889 182.2
[M+Na-2H]- 225.08971 148.3
[M]+ 204.11449 143.3
[M]- 204.11559 143.3
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