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

4
Patents

204.11504 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.122316 146.6
[M+Na]+ 227.104258 152.0
[M-H]- 203.107764 151.5
[M+NH4]+ 222.148863 166.3
[M+K]+ 243.078198 148.9
[M+H-H2O]+ 187.112300 140.4
[M+HCOO]- 249.113241 167.4
[M+CH3COO]- 263.128891 182.2
[M+Na-2H]- 225.089706 148.3
[M]+ 204.11449142 143.3
[M]- 204.11558858 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