CID 6631

Dihydroterpinyl acetate

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CC1CCC(CC1)C(C)(C)OC(=O)C

InChI

InChI=1S/C12H22O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h9,11H,5-8H2,1-4H3

InChIKey

HBNHCGDYYBMKJN-UHFFFAOYSA-N

Compound name

2-(4-methylcyclohexyl)propan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 2670
Patents: 198.16199 Da
Monoisotopic Mass: 3.4
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]+	199.169266	147.0
[M+Na]+	221.151208	151.6
[M-H]-	197.154714	149.8
[M+NH4]+	216.195813	166.5
[M+K]+	237.125148	151.0
[M+H-H2O]+	181.159250	142.0
[M+HCOO]-	243.160191	164.4
[M+CH3COO]-	257.175841	186.3
[M+Na-2H]-	219.136656	149.6
[M]+	198.16144142	145.2
[M]-	198.16253858	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe