CID 117094806

(1r,6s)-allyl 2,2,6-trimethylcyclohexanecarboxylate

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

C[C@H]1CCCC([C@@H]1C(=O)OCC=C)(C)C

InChI

InChI=1S/C13H22O2/c1-5-9-15-12(14)11-10(2)7-6-8-13(11,3)4/h5,10-11H,1,6-9H2,2-4H3/t10-,11-/m0/s1

InChIKey

VLGGPCDFFINQCD-QWRGUYRKSA-N

Compound name

trans-prop-2-enyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 210.16199 Da
Monoisotopic Mass: 4.1
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]+	211.169266	148.6
[M+Na]+	233.151208	154.5
[M-H]-	209.154714	151.7
[M+NH4]+	228.195813	169.8
[M+K]+	249.125148	152.9
[M+H-H2O]+	193.159250	144.0
[M+HCOO]-	255.160191	167.4
[M+CH3COO]-	269.175841	188.8
[M+Na-2H]-	231.136656	150.6
[M]+	210.16144142	147.6
[M]-	210.16253858	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe