CID 93867

Oct-7-enylsuccinic acid

Structural Information

Molecular Formula

C₁₂H₂₀O₄

SMILES

C=CCCCCCCC(CC(=O)O)C(=O)O

InChI

InChI=1S/C12H20O4/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h2,10H,1,3-9H2,(H,13,14)(H,15,16)

InChIKey

OFVPQIROYJTTQC-UHFFFAOYSA-N

Compound name

2-oct-7-enylbutanedioic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 22
Patents: 228.13615 Da
Monoisotopic Mass: 2.9
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]+	229.143426	155.7
[M+Na]+	251.125368	159.7
[M-H]-	227.128874	152.2
[M+NH4]+	246.169973	172.0
[M+K]+	267.099308	157.6
[M+H-H2O]+	211.133410	150.4
[M+HCOO]-	273.134351	173.1
[M+CH3COO]-	287.150001	187.9
[M+Na-2H]-	249.110816	154.8
[M]+	228.13560142	157.2
[M]-	228.13669858	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.