CID 522537

2-ethyl-3-hydroxyhexyl 2-methylpropanoate

Structural Information

Molecular Formula
C12H24O3
SMILES
CCCC(C(CC)COC(=O)C(C)C)O
InChI
InChI=1S/C12H24O3/c1-5-7-11(13)10(6-2)8-15-12(14)9(3)4/h9-11,13H,5-8H2,1-4H3
InChIKey
QQRIGCXMIPFTKR-UHFFFAOYSA-N
Compound name
(2-ethyl-3-hydroxyhexyl) 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

216.17255 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.179826 155.8
[M+Na]+ 239.161768 159.6
[M-H]- 215.165274 154.0
[M+NH4]+ 234.206373 173.7
[M+K]+ 255.135708 159.7
[M+H-H2O]+ 199.169810 150.6
[M+HCOO]- 261.170751 173.1
[M+CH3COO]- 275.186401 190.4
[M+Na-2H]- 237.147216 154.2
[M]+ 216.17200142 158.5
[M]- 216.17309858 158.5
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