CID 520082

Methyl 5-hexenoate

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

COC(=O)CCCC=C

InChI

InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h3H,1,4-6H2,2H3

InChIKey

ASKDFGVMJZMYEM-UHFFFAOYSA-N

Compound name

methyl hex-5-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 526
Patents: 128.08372 Da
Monoisotopic Mass: 1.9
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]+	129.09100	127.6
[M+Na]+	151.07294	137.8
[M+NH4]+	146.11754	135.1
[M+K]+	167.04688	132.3
[M-H]-	127.07644	126.5
[M+Na-2H]-	149.05839	131.0
[M]+	128.08317	128.4
[M]-	128.08427	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe