CID 78365

Methyl cyclopentanecarboxylate

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

COC(=O)C1CCCC1

InChI

InChI=1S/C7H12O2/c1-9-7(8)6-4-2-3-5-6/h6H,2-5H2,1H3

InChIKey

IIHIJFJSXPDTNO-UHFFFAOYSA-N

Compound name

methyl cyclopentanecarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3192
Patents: 128.08372 Da
Monoisotopic Mass: 1.7
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]+	129.09100	127.3
[M+Na]+	151.07294	133.4
[M-H]-	127.07644	130.5
[M+NH4]+	146.11754	150.9
[M+K]+	167.04688	133.6
[M+H-H2O]+	111.08098	122.3
[M+HCOO]-	173.08192	149.9
[M+CH3COO]-	187.09757	169.5
[M+Na-2H]-	149.05839	131.0
[M]+	128.08317	125.7
[M]-	128.08427	125.7

Literature stripe

literature stripe

Patent stripe

patents stripe