CID 5362782

Methyl hex-3-enoate

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CC/C=C/CC(=O)OC

InChI

InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h4-5H,3,6H2,1-2H3/b5-4+

InChIKey

XEAIHUDTEINXFG-SNAWJCMRSA-N

Compound name

methyl (E)-hex-3-enoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 308
Patents: 128.08372 Da
Monoisotopic Mass: 1.5
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	127.7
[M+Na]+	151.07294	138.0
[M+NH4]+	146.11754	135.2
[M+K]+	167.04688	132.4
[M-H]-	127.07644	126.7
[M+Na-2H]-	149.05839	131.1
[M]+	128.08317	128.6
[M]-	128.08427	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe