CID 17854069

Tert-butyl 8-hydroxyoctanoate

Structural Information

Molecular Formula
C12H24O3
SMILES
CC(C)(C)OC(=O)CCCCCCCO
InChI
InChI=1S/C12H24O3/c1-12(2,3)15-11(14)9-7-5-4-6-8-10-13/h13H,4-10H2,1-3H3
InChIKey
BFFNOXGQNLNKTJ-UHFFFAOYSA-N
Compound name
tert-butyl 8-hydroxyoctanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

216.17255 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.179826 155.1
[M+Na]+ 239.161768 160.1
[M-H]- 215.165274 153.4
[M+NH4]+ 234.206373 173.4
[M+K]+ 255.135708 159.1
[M+H-H2O]+ 199.169810 150.4
[M+HCOO]- 261.170751 173.9
[M+CH3COO]- 275.186401 187.4
[M+Na-2H]- 237.147216 158.0
[M]+ 216.17200142 159.2
[M]- 216.17309858 159.2
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

patents stripe