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
1
Annotation Hits

0
References

2889
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 152.9
[M+Na]+ 241.14103 159.5
[M+NH4]+ 236.18563 157.8
[M+K]+ 257.11497 156.4
[M-H]- 217.14453 149.2
[M+Na-2H]- 239.12648 152.4
[M]+ 218.15126 152.2
[M]- 218.15236 152.2
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

patents stripe