CID 175572

Einecs 300-684-3

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

CC(C)OC(=O)CC1=CCCCC1

InChI

InChI=1S/C11H18O2/c1-9(2)13-11(12)8-10-6-4-3-5-7-10/h6,9H,3-5,7-8H2,1-2H3

InChIKey

LXDRIYLDFQGETL-UHFFFAOYSA-N

Compound name

propan-2-yl 2-(cyclohexen-1-yl)acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 26
Patents: 182.13068 Da
Monoisotopic Mass: 2.6
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]+	183.137956	142.7
[M+Na]+	205.119898	147.0
[M-H]-	181.123404	145.4
[M+NH4]+	200.164503	162.3
[M+K]+	221.093838	146.4
[M+H-H2O]+	165.127940	136.8
[M+HCOO]-	227.128881	162.4
[M+CH3COO]-	241.144531	182.3
[M+Na-2H]-	203.105346	145.3
[M]+	182.13013142	141.3
[M]-	182.13122858	141.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe