CID 5314991

21622-01-5

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CCOC(=O)C1CC=CC1

InChI

InChI=1S/C8H12O2/c1-2-10-8(9)7-5-3-4-6-7/h3-4,7H,2,5-6H2,1H3

InChIKey

CTLAIKSGNQPPLO-UHFFFAOYSA-N

Compound name

ethyl cyclopent-3-ene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 201
Patents: 140.08372 Da
Monoisotopic Mass: 1.6
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]+	141.090996	129.9
[M+Na]+	163.072938	136.6
[M-H]-	139.076444	133.3
[M+NH4]+	158.117543	153.1
[M+K]+	179.046878	136.3
[M+H-H2O]+	123.080980	124.7
[M+HCOO]-	185.081921	153.7
[M+CH3COO]-	199.097571	172.1
[M+Na-2H]-	161.058386	134.1
[M]+	140.08317142	130.1
[M]-	140.08426858	130.1

Literature stripe

literature stripe

Patent stripe

patents stripe