CID 20389

Decylmalonic acid

Structural Information

Molecular Formula

C₁₃H₂₄O₄

SMILES

CCCCCCCCCCC(C(=O)O)C(=O)O

InChI

InChI=1S/C13H24O4/c1-2-3-4-5-6-7-8-9-10-11(12(14)15)13(16)17/h11H,2-10H2,1H3,(H,14,15)(H,16,17)

InChIKey

HCUZVMHXDRSBKX-UHFFFAOYSA-N

Compound name

2-decylpropanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7699
Patents: 244.16747 Da
Monoisotopic Mass: 4.2
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]+	245.17475	162.0
[M+Na]+	267.15669	165.2
[M-H]-	243.16019	158.3
[M+NH4]+	262.20129	177.7
[M+K]+	283.13063	163.5
[M+H-H2O]+	227.16473	156.4
[M+HCOO]-	289.16567	178.8
[M+CH3COO]-	303.18132	191.7
[M+Na-2H]-	265.14214	160.5
[M]+	244.16692	164.5
[M]-	244.16802	164.5

Literature stripe

literature stripe

Patent stripe

patents stripe