CID 27892

1-octen-3-yl butyrate

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

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

InChI

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

InChIKey

LZWFXVJBIZIHCH-UHFFFAOYSA-N

Compound name

oct-1-en-3-yl butanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 892
Patents: 198.16199 Da
Monoisotopic Mass: 4.0
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	155.3
[M-H]-	197.15471	149.8
[M+NH4]+	216.19581	169.8
[M+K]+	237.12515	154.2
[M+H-H2O]+	181.15925	145.0
[M+HCOO]-	243.16019	171.1
[M+CH3COO]-	257.17584	188.5
[M+Na-2H]-	219.13666	151.8
[M]+	198.16144	154.1
[M]-	198.16254	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe