CID 3020767

85508-24-3

Structural Information

Molecular Formula
C12H24O3
SMILES
CCCC(C(C)(C)CO)OC(=O)C(C)C
InChI
InChI=1S/C12H24O3/c1-6-7-10(12(4,5)8-13)15-11(14)9(2)3/h9-10,13H,6-8H2,1-5H3
InChIKey
FFNFFJIEBFOUED-UHFFFAOYSA-N
Compound name
(1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.17255 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.179826 154.1
[M+Na]+ 239.161768 158.7
[M-H]- 215.165274 152.6
[M+NH4]+ 234.206373 172.3
[M+K]+ 255.135708 158.7
[M+H-H2O]+ 199.169810 149.6
[M+HCOO]- 261.170751 171.0
[M+CH3COO]- 275.186401 189.8
[M+Na-2H]- 237.147216 154.7
[M]+ 216.17200142 157.0
[M]- 216.17309858 157.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.