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
2
Annotation Hits

0
References

771
Patents

230.15181 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.159086 157.4
[M+Na]+ 253.141028 160.9
[M-H]- 229.144534 154.0
[M+NH4]+ 248.185633 173.7
[M+K]+ 269.114968 159.9
[M+H-H2O]+ 213.149070 152.1
[M+HCOO]- 275.150011 173.6
[M+CH3COO]- 289.165661 189.7
[M+Na-2H]- 251.126476 155.2
[M]+ 230.15126142 158.9
[M]- 230.15235858 158.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe