CID 554040

Methyl 6-heptenoate

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

COC(=O)CCCCC=C

InChI

InChI=1S/C8H14O2/c1-3-4-5-6-7-8(9)10-2/h3H,1,4-7H2,2H3

InChIKey

RCMPWMPPJYBDKR-UHFFFAOYSA-N

Compound name

methyl hept-6-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 177
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	131.3
[M+Na]+	165.08860	138.2
[M-H]-	141.09210	131.5
[M+NH4]+	160.13320	153.1
[M+K]+	181.06254	137.7
[M+H-H2O]+	125.09664	126.7
[M+HCOO]-	187.09758	154.4
[M+CH3COO]-	201.11323	175.5
[M+Na-2H]-	163.07405	136.3
[M]+	142.09883	134.2
[M]-	142.09993	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe