CID 5352539

Cis-3-hexenyl isobutyrate

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CC/C=C\CCOC(=O)C(C)C

InChI

InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5-

InChIKey

OSMAJVWUIUORGC-WAYWQWQTSA-N

Compound name

[(Z)-hex-3-enyl] 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 2175
Patents: 170.13068 Da
Monoisotopic Mass: 2.9
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]+	171.13796	141.1
[M+Na]+	193.11990	147.1
[M-H]-	169.12340	141.1
[M+NH4]+	188.16450	161.8
[M+K]+	209.09384	146.5
[M+H-H2O]+	153.12794	136.3
[M+HCOO]-	215.12888	162.6
[M+CH3COO]-	229.14453	181.7
[M+Na-2H]-	191.10535	143.7
[M]+	170.13013	144.0
[M]-	170.13123	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe