CID 156477

74367-33-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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 153.5
[M+Na]+ 239.16177 157.9
[M-H]- 215.16527 152.1
[M+NH4]+ 234.20637 171.6
[M+K]+ 255.13571 158.4
[M+H-H2O]+ 199.16981 149.2
[M+HCOO]- 261.17075 169.4
[M+CH3COO]- 275.18640 190.1
[M+Na-2H]- 237.14722 152.9
[M]+ 216.17200 155.7
[M]- 216.17310 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