CID 3020766

Einecs 287-448-2

Structural Information

Molecular Formula
C12H24O3
SMILES
CCCC(C(C)(C)CO)OC(=O)CCC
InChI
InChI=1S/C12H24O3/c1-5-7-10(12(3,4)9-13)15-11(14)8-6-2/h10,13H,5-9H2,1-4H3
InChIKey
WQVVAFJBEFSECF-UHFFFAOYSA-N
Compound name
(1-hydroxy-2,2-dimethylhexan-3-yl) butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.17255 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.179826 154.7
[M+Na]+ 239.161768 159.4
[M-H]- 215.165274 153.0
[M+NH4]+ 234.206373 172.9
[M+K]+ 255.135708 158.9
[M+H-H2O]+ 199.169810 150.0
[M+HCOO]- 261.170751 172.5
[M+CH3COO]- 275.186401 189.0
[M+Na-2H]- 237.147216 156.4
[M]+ 216.17200142 158.2
[M]- 216.17309858 158.2
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.