CID 90791

3-cyclohexen-1-ol, 3,5,5-trimethyl-, acetate

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

CC1=CC(CC(C1)OC(=O)C)(C)C

InChI

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

InChIKey

FLGZVJXOBCBSMH-UHFFFAOYSA-N

Compound name

(3,5,5-trimethylcyclohex-3-en-1-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 182.13068 Da
Monoisotopic Mass: 2.5
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]+	183.13796	139.1
[M+Na]+	205.11990	146.6
[M-H]-	181.12340	143.0
[M+NH4]+	200.16450	161.6
[M+K]+	221.09384	145.9
[M+H-H2O]+	165.12794	134.8
[M+HCOO]-	227.12888	159.9
[M+CH3COO]-	241.14453	183.3
[M+Na-2H]-	203.10535	143.1
[M]+	182.13013	139.5
[M]-	182.13123	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe