CID 3022986

Propanoic acid, 2-methyl-, 1-ethenylhexyl ester

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCCCCC(C=C)OC(=O)C(C)C

InChI

InChI=1S/C12H22O2/c1-5-7-8-9-11(6-2)14-12(13)10(3)4/h6,10-11H,2,5,7-9H2,1,3-4H3

InChIKey

DLKDRQIDXHAWNK-UHFFFAOYSA-N

Compound name

oct-1-en-3-yl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 198.16199 Da
Monoisotopic Mass: 4.2
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]+	199.16927	150.3
[M+Na]+	221.15121	155.2
[M-H]-	197.15471	149.9
[M+NH4]+	216.19581	169.7
[M+K]+	237.12515	154.5
[M+H-H2O]+	181.15925	145.1
[M+HCOO]-	243.16019	170.1
[M+CH3COO]-	257.17584	189.3
[M+Na-2H]-	219.13666	150.6
[M]+	198.16144	153.4
[M]-	198.16254	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe