CID 106749

2,4-dimethylcyclohex-3-ene-1-methyl acetate

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

CC1C=C(CCC1COC(=O)C)C

InChI

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

InChIKey

LICUDMOFXVHDPB-UHFFFAOYSA-N

Compound name

(2,4-dimethylcyclohex-3-en-1-yl)methyl acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 77
Patents: 182.13068 Da
Monoisotopic Mass: 2.1
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	140.6
[M+Na]+	205.119898	147.1
[M-H]-	181.123404	144.1
[M+NH4]+	200.164503	161.1
[M+K]+	221.093838	146.2
[M+H-H2O]+	165.127940	135.3
[M+HCOO]-	227.128881	161.4
[M+CH3COO]-	241.144531	183.7
[M+Na-2H]-	203.105346	143.3
[M]+	182.13013142	140.7
[M]-	182.13122858	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe