CID 91725786

Malonic acid, 2,4-dimethylpent-3-yl hexyl ester

Structural Information

Molecular Formula
C16H30O4
SMILES
CCCCCCOC(=O)CC(=O)OC(C(C)C)C(C)C
InChI
InChI=1S/C16H30O4/c1-6-7-8-9-10-19-14(17)11-15(18)20-16(12(2)3)13(4)5/h12-13,16H,6-11H2,1-5H3
InChIKey
FOXPRHISAKOSAM-UHFFFAOYSA-N
Compound name
3-O-(2,4-dimethylpentan-3-yl) 1-O-hexyl propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.21442 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.221696 174.6
[M+Na]+ 309.203638 177.4
[M-H]- 285.207144 173.6
[M+NH4]+ 304.248243 190.3
[M+K]+ 325.177578 177.7
[M+H-H2O]+ 269.211680 168.6
[M+HCOO]- 331.212621 191.7
[M+CH3COO]- 345.228271 206.2
[M+Na-2H]- 307.189086 170.4
[M]+ 286.21387142 180.8
[M]- 286.21496858 180.8
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.