CID 102838

Octylsuccinic acid

Structural Information

Molecular Formula

C₁₂H₂₂O₄

SMILES

CCCCCCCCC(CC(=O)O)C(=O)O

InChI

InChI=1S/C12H22O4/c1-2-3-4-5-6-7-8-10(12(15)16)9-11(13)14/h10H,2-9H2,1H3,(H,13,14)(H,15,16)

InChIKey

FPOGSOBFOIGXPR-UHFFFAOYSA-N

Compound name

2-octylbutanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4478
Patents: 230.15181 Da
Monoisotopic Mass: 3.4
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]+	231.159086	157.4
[M+Na]+	253.141028	161.1
[M-H]-	229.144534	153.9
[M+NH4]+	248.185633	173.7
[M+K]+	269.114968	159.6
[M+H-H2O]+	213.149070	152.0
[M+HCOO]-	275.150011	174.6
[M+CH3COO]-	289.165661	188.7
[M+Na-2H]-	251.126476	156.5
[M]+	230.15126142	159.5
[M]-	230.15235858	159.5

Literature stripe

literature stripe

Patent stripe

patents stripe