CID 96926

6493-77-2

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

COC(=O)C1CCC=CC1

InChI

InChI=1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h2-3,7H,4-6H2,1H3

InChIKey

IPUNVLFESXFVFH-UHFFFAOYSA-N

Compound name

methyl cyclohex-3-ene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 358
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]+	141.09100	129.2
[M+Na]+	163.07294	140.3
[M+NH4]+	158.11754	138.0
[M+K]+	179.04688	134.6
[M-H]-	139.07644	130.9
[M+Na-2H]-	161.05839	135.0
[M]+	140.08317	131.0
[M]-	140.08427	131.0

Literature stripe

literature stripe

Patent stripe

patents stripe