CID 607982

Hexanedioic acid, 3-methyl-, dibutyl ester

Structural Information

Molecular Formula
C15H28O4
SMILES
CCCCOC(=O)CCC(C)CC(=O)OCCCC
InChI
InChI=1S/C15H28O4/c1-4-6-10-18-14(16)9-8-13(3)12-15(17)19-11-7-5-2/h13H,4-12H2,1-3H3
InChIKey
JIZBKLUGLZMRMK-UHFFFAOYSA-N
Compound name
dibutyl 3-methylhexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.19876 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.206036 170.3
[M+Na]+ 295.187978 173.8
[M-H]- 271.191484 169.3
[M+NH4]+ 290.232583 186.7
[M+K]+ 311.161918 173.4
[M+H-H2O]+ 255.196020 164.1
[M+HCOO]- 317.196961 189.6
[M+CH3COO]- 331.212611 201.5
[M+Na-2H]- 293.173426 169.0
[M]+ 272.19821142 177.4
[M]- 272.19930858 177.4
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

No patent data available for this compound.