CID 3017710

2,3-dihydroxypropyl 2-ethylhexanoate

Structural Information

Molecular Formula
C11H22O4
SMILES
CCCCC(CC)C(=O)OCC(CO)O
InChI
InChI=1S/C11H22O4/c1-3-5-6-9(4-2)11(14)15-8-10(13)7-12/h9-10,12-13H,3-8H2,1-2H3
InChIKey
JPWUIQIFCDAWQX-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl 2-ethylhexanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3309
Patents

218.15181 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.15909 154.7
[M+Na]+ 241.14103 158.6
[M-H]- 217.14453 151.4
[M+NH4]+ 236.18563 171.7
[M+K]+ 257.11497 158.0
[M+H-H2O]+ 201.14907 149.4
[M+HCOO]- 263.15001 172.0
[M+CH3COO]- 277.16566 186.0
[M+Na-2H]- 239.12648 154.2
[M]+ 218.15126 157.1
[M]- 218.15236 157.1
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.