CID 15186063

Methyl 4-cyclopentylbenzoate

Structural Information

Molecular Formula
C13H16O2
SMILES
COC(=O)C1=CC=C(C=C1)C2CCCC2
InChI
InChI=1S/C13H16O2/c1-15-13(14)12-8-6-11(7-9-12)10-4-2-3-5-10/h6-10H,2-5H2,1H3
InChIKey
NPJXXWSZAWOCFI-UHFFFAOYSA-N
Compound name
methyl 4-cyclopentylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

204.11504 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 146.3
[M+Na]+ 227.10426 152.2
[M-H]- 203.10776 152.7
[M+NH4]+ 222.14886 166.9
[M+K]+ 243.07820 150.1
[M+H-H2O]+ 187.11230 139.9
[M+HCOO]- 249.11324 168.6
[M+CH3COO]- 263.12889 184.1
[M+Na-2H]- 225.08971 148.5
[M]+ 204.11449 144.8
[M]- 204.11559 144.8
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