CID 16206194

1-methyl-4-(1-methylvinyl)cyclohexyl propionate

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

CCC(=O)OC1(CCC(CC1)C(=C)C)C

InChI

InChI=1S/C13H22O2/c1-5-12(14)15-13(4)8-6-11(7-9-13)10(2)3/h11H,2,5-9H2,1,3-4H3

InChIKey

VKAQISLIVOJGJM-UHFFFAOYSA-N

Compound name

(1-methyl-4-prop-1-en-2-ylcyclohexyl) propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 210.16199 Da
Monoisotopic Mass: 3.6
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]+	211.169266	150.0
[M+Na]+	233.151208	154.6
[M-H]-	209.154714	152.7
[M+NH4]+	228.195813	170.7
[M+K]+	249.125148	153.5
[M+H-H2O]+	193.159250	145.2
[M+HCOO]-	255.160191	167.7
[M+CH3COO]-	269.175841	188.5
[M+Na-2H]-	231.136656	151.3
[M]+	210.16144142	147.9
[M]-	210.16253858	147.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe