CID 12736

Dodecanedioic acid

Structural Information

Molecular Formula

C₁₂H₂₂O₄

SMILES

C(CCCCCC(=O)O)CCCCC(=O)O

InChI

InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)

InChIKey

TVIDDXQYHWJXFK-UHFFFAOYSA-N

Compound name

dodecanedioic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 83
References: 94008
Patents: 230.15181 Da
Monoisotopic Mass: 3.2
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]+	231.159086	157.1
[M+Na]+	253.141028	161.0
[M-H]-	229.144534	153.5
[M+NH4]+	248.185633	173.5
[M+K]+	269.114968	159.0
[M+H-H2O]+	213.149070	151.5
[M+HCOO]-	275.150011	175.2
[M+CH3COO]-	289.165661	187.8
[M+Na-2H]-	251.126476	157.4
[M]+	230.15126142	159.9
[M]-	230.15235858	159.9

Literature stripe

literature stripe

Patent stripe

patents stripe