CID 16206001

7-octen-2-ol, 2-methyl-6-methylene-, propanoate

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

CCC(=O)OC(C)(C)CCCC(=C)C=C

InChI

InChI=1S/C13H22O2/c1-6-11(3)9-8-10-13(4,5)15-12(14)7-2/h6H,1,3,7-10H2,2,4-5H3

InChIKey

RGLNFSSMFMUBER-UHFFFAOYSA-N

Compound name

(2-methyl-6-methylideneoct-7-en-2-yl) propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 40
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	151.8
[M+Na]+	233.151208	157.2
[M-H]-	209.154714	151.5
[M+NH4]+	228.195813	170.9
[M+K]+	249.125148	155.6
[M+H-H2O]+	193.159250	147.2
[M+HCOO]-	255.160191	171.0
[M+CH3COO]-	269.175841	190.8
[M+Na-2H]-	231.136656	153.7
[M]+	210.16144142	154.8
[M]-	210.16253858	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe