CID 107074

2-butenoic acid, [1,1'-bicyclopentyl]-2-yl ester

Structural Information

Molecular Formula

C₁₄H₂₂O₂

SMILES

CC=CC(=O)OC1CCCC1C2CCCC2

InChI

InChI=1S/C14H22O2/c1-2-6-14(15)16-13-10-5-9-12(13)11-7-3-4-8-11/h2,6,11-13H,3-5,7-10H2,1H3

InChIKey

IBCFURUUOKXNFW-UHFFFAOYSA-N

Compound name

(2-cyclopentylcyclopentyl) but-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 403
Patents: 222.16199 Da
Monoisotopic Mass: 4.3
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]+	223.169266	157.6
[M+Na]+	245.151208	161.2
[M-H]-	221.154714	163.0
[M+NH4]+	240.195813	178.9
[M+K]+	261.125148	158.9
[M+H-H2O]+	205.159250	151.6
[M+HCOO]-	267.160191	177.4
[M+CH3COO]-	281.175841	186.8
[M+Na-2H]-	243.136656	154.8
[M]+	222.16144142	153.5
[M]-	222.16253858	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe