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
2
Annotation Hits

0
References

38
Patents

216.17255 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.179826 153.5
[M+Na]+ 239.161768 157.9
[M-H]- 215.165274 152.1
[M+NH4]+ 234.206373 171.6
[M+K]+ 255.135708 158.4
[M+H-H2O]+ 199.169810 149.2
[M+HCOO]- 261.170751 169.4
[M+CH3COO]- 275.186401 190.1
[M+Na-2H]- 237.147216 152.9
[M]+ 216.17200142 155.7
[M]- 216.17309858 155.7
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