CID 13159262

3-methyleneheptanoic acid

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CCCCC(=C)CC(=O)O

InChI

InChI=1S/C8H14O2/c1-3-4-5-7(2)6-8(9)10/h2-6H2,1H3,(H,9,10)

InChIKey

DURJBIVOBGHCHY-UHFFFAOYSA-N

Compound name

3-methylideneheptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 142.09938 Da
Monoisotopic Mass: 2.7
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	132.4
[M+Na]+	165.08860	138.5
[M-H]-	141.09210	131.1
[M+NH4]+	160.13320	153.2
[M+K]+	181.06254	137.5
[M+H-H2O]+	125.09664	128.0
[M+HCOO]-	187.09758	152.9
[M+CH3COO]-	201.11323	174.3
[M+Na-2H]-	163.07405	135.4
[M]+	142.09883	132.7
[M]-	142.09993	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe