CID 103972566

Diethyl 2-(5-hydroxypentyl)-2-methylmalonate

Structural Information

Molecular Formula
C13H24O5
SMILES
CCOC(=O)C(C)(CCCCCO)C(=O)OCC
InChI
InChI=1S/C13H24O5/c1-4-17-11(15)13(3,12(16)18-5-2)9-7-6-8-10-14/h14H,4-10H2,1-3H3
InChIKey
JRAXXDGTWOYGMD-UHFFFAOYSA-N
Compound name
diethyl 2-(5-hydroxypentyl)-2-methylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.16238 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.16966 163.2
[M+Na]+ 283.15160 167.6
[M-H]- 259.15510 161.3
[M+NH4]+ 278.19620 179.4
[M+K]+ 299.12554 167.4
[M+H-H2O]+ 243.15964 157.9
[M+HCOO]- 305.16058 181.3
[M+CH3COO]- 319.17623 194.4
[M+Na-2H]- 281.13705 164.7
[M]+ 260.16183 169.2
[M]- 260.16293 169.2
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.