CID 222343

Cyclopentyl benzoate

Structural Information

Molecular Formula

C₁₂H₁₄O₂

SMILES

C1CCC(C1)OC(=O)C2=CC=CC=C2

InChI

InChI=1S/C12H14O2/c13-12(10-6-2-1-3-7-10)14-11-8-4-5-9-11/h1-3,6-7,11H,4-5,8-9H2

InChIKey

MLOUXCNEZWLVJE-UHFFFAOYSA-N

Compound name

cyclopentyl benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 217
Patents: 190.09938 Da
Monoisotopic Mass: 3.0
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]+	191.106656	142.3
[M+Na]+	213.088598	147.7
[M-H]-	189.092104	148.5
[M+NH4]+	208.133203	163.1
[M+K]+	229.062538	145.8
[M+H-H2O]+	173.096640	135.8
[M+HCOO]-	235.097581	165.0
[M+CH3COO]-	249.113231	180.0
[M+Na-2H]-	211.074046	145.7
[M]+	190.09883142	140.0
[M]-	190.09992858	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe