CID 551387

74367-34-3

Structural Information

Molecular Formula
C12H24O3
SMILES
CC(C)C(=O)OCC(C)C(C(C)(C)C)O
InChI
InChI=1S/C12H24O3/c1-8(2)11(14)15-7-9(3)10(13)12(4,5)6/h8-10,13H,7H2,1-6H3
InChIKey
WXFRFCWHHBELIH-UHFFFAOYSA-N
Compound name
(3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

216.17255 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.17983 153.3
[M+Na]+ 239.16177 160.1
[M+NH4]+ 234.20637 158.6
[M+K]+ 255.13571 158.1
[M-H]- 215.16527 149.8
[M+Na-2H]- 237.14722 153.3
[M]+ 216.17200 152.9
[M]- 216.17310 152.9
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