CID 588548

Pentanedioic acid, 2,4-dimethyl-, bis(1-methylpropyl) ester

Structural Information

Molecular Formula
C15H28O4
SMILES
CCC(C)OC(=O)C(C)CC(C)C(=O)OC(C)CC
InChI
InChI=1S/C15H28O4/c1-7-12(5)18-14(16)10(3)9-11(4)15(17)19-13(6)8-2/h10-13H,7-9H2,1-6H3
InChIKey
VLGGPWATTSPNAW-UHFFFAOYSA-N
Compound name
dibutan-2-yl 2,4-dimethylpentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.19876 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.206036 169.2
[M+Na]+ 295.187978 172.3
[M-H]- 271.191484 168.5
[M+NH4]+ 290.232583 185.4
[M+K]+ 311.161918 173.4
[M+H-H2O]+ 255.196020 163.6
[M+HCOO]- 317.196961 185.7
[M+CH3COO]- 331.212611 204.2
[M+Na-2H]- 293.173426 164.4
[M]+ 272.19821142 174.5
[M]- 272.19930858 174.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.