CID 2266

Azelaic acid

Structural Information

Molecular Formula

C₉H₁₆O₄

SMILES

C(CCCC(=O)O)CCCC(=O)O

InChI

InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13)

InChIKey

BDJRBEYXGGNYIS-UHFFFAOYSA-N

Compound name

nonanedioic acid

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 675
References: 27739
Patents: 188.10486 Da
Monoisotopic Mass: 1.6
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	143.4
[M+Na]+	211.094078	148.5
[M-H]-	187.097584	140.3
[M+NH4]+	206.138683	161.4
[M+K]+	227.068018	147.3
[M+H-H2O]+	171.102120	138.4
[M+HCOO]-	233.103061	162.5
[M+CH3COO]-	247.118711	178.8
[M+Na-2H]-	209.079526	145.3
[M]+	188.10431142	145.0
[M]-	188.10540858	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe