CID 124202122

3,4-methylenesebacic acid

Structural Information

Molecular Formula

C₁₂H₁₈O₄

SMILES

C=C(CCCCCC(=O)O)C(=C)CC(=O)O

InChI

InChI=1S/C12H18O4/c1-9(10(2)8-12(15)16)6-4-3-5-7-11(13)14/h1-8H2,(H,13,14)(H,15,16)

InChIKey

YVOCTABTPCVYNG-UHFFFAOYSA-N

Compound name

3,4-dimethylidenedecanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 226.12051 Da
Monoisotopic Mass: 3.0
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]+	227.127786	153.9
[M+Na]+	249.109728	158.0
[M-H]-	225.113234	150.6
[M+NH4]+	244.154333	170.2
[M+K]+	265.083668	155.8
[M+H-H2O]+	209.117770	148.9
[M+HCOO]-	271.118711	170.5
[M+CH3COO]-	285.134361	188.0
[M+Na-2H]-	247.095176	151.9
[M]+	226.11996142	154.0
[M]-	226.12105858	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe