CID 19902419

Isooctyl hydrogen succinate

Structural Information

Molecular Formula

C₁₂H₂₂O₄

SMILES

CC(C)CCCCCOC(=O)CCC(=O)O

InChI

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

InChIKey

QDHAMQZZWGKACC-UHFFFAOYSA-N

Compound name

4-(6-methylheptoxy)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 143
Patents: 230.15181 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]+	231.159086	156.9
[M+Na]+	253.141028	161.1
[M-H]-	229.144534	154.9
[M+NH4]+	248.185633	174.1
[M+K]+	269.114968	160.5
[M+H-H2O]+	213.149070	151.4
[M+HCOO]-	275.150011	175.6
[M+CH3COO]-	289.165661	190.6
[M+Na-2H]-	251.126476	156.6
[M]+	230.15126142	160.9
[M]-	230.15235858	160.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe