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: 27
Patents: 216.17255 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	217.17983	153.6
[M+Na]+	239.16177	161.5
[M+NH4]+	234.20637	159.4
[M+K]+	255.13571	156.9
[M-H]-	215.16527	150.8
[M+Na-2H]-	237.14722	154.7
[M]+	216.17200	153.6
[M]-	216.17310	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe