CID 351486

Hexylmalonic acid

Structural Information

Molecular Formula

C₉H₁₆O₄

SMILES

CCCCCCC(C(=O)O)C(=O)O

InChI

InChI=1S/C9H16O4/c1-2-3-4-5-6-7(8(10)11)9(12)13/h7H,2-6H2,1H3,(H,10,11)(H,12,13)

InChIKey

UPFSMSDGKQSRLD-UHFFFAOYSA-N

Compound name

2-hexylpropanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2251
Patents: 188.10486 Da
Monoisotopic Mass: 2.1
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]+	189.112136	143.5
[M+Na]+	211.094078	148.5
[M-H]-	187.097584	140.6
[M+NH4]+	206.138683	161.6
[M+K]+	227.068018	147.7
[M+H-H2O]+	171.102120	138.7
[M+HCOO]-	233.103061	161.7
[M+CH3COO]-	247.118711	179.7
[M+Na-2H]-	209.079526	144.2
[M]+	188.10431142	144.6
[M]-	188.10540858	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe