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: 405
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	128.5
[M+Na]+	163.072938	134.3
[M-H]-	139.076444	131.7
[M+NH4]+	158.117543	149.9
[M+K]+	179.046878	134.1
[M+H-H2O]+	123.080980	123.1
[M+HCOO]-	185.081921	150.2
[M+CH3COO]-	199.097571	172.3
[M+Na-2H]-	161.058386	134.1
[M]+	140.08317142	126.7
[M]-	140.08426858	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe