CID 14902203

Butanedioic acid, 2,3-dibutyl-

Structural Information

Molecular Formula

C₁₂H₂₂O₄

SMILES

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

InChI

InChI=1S/C12H22O4/c1-3-5-7-9(11(13)14)10(12(15)16)8-6-4-2/h9-10H,3-8H2,1-2H3,(H,13,14)(H,15,16)

InChIKey

BQNDPALRJDCXOY-UHFFFAOYSA-N

Compound name

2,3-dibutylbutanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 741
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]+	231.15909	156.3
[M+Na]+	253.14103	162.3
[M+NH4]+	248.18563	160.5
[M+K]+	269.11497	159.8
[M-H]-	229.14453	152.1
[M+Na-2H]-	251.12648	155.0
[M]+	230.15126	155.3
[M]-	230.15236	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe