CID 5368087

Methyl 2-heptenoate

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CCCC/C=C/C(=O)OC

InChI

InChI=1S/C8H14O2/c1-3-4-5-6-7-8(9)10-2/h6-7H,3-5H2,1-2H3/b7-6+

InChIKey

IQQDLHGWGKEQDS-VOTSOKGWSA-N

Compound name

methyl (E)-hept-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 124
Patents: 142.09938 Da
Monoisotopic Mass: 2.5
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]+	143.10666	132.2
[M+Na]+	165.08860	142.2
[M+NH4]+	160.13320	139.5
[M+K]+	181.06254	136.4
[M-H]-	141.09210	131.0
[M+Na-2H]-	163.07405	135.3
[M]+	142.09883	133.0
[M]-	142.09993	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe