CID 13490264

T-butyl 6-hydroxyhexanoate

Structural Information

Molecular Formula

C₁₀H₂₀O₃

SMILES

CC(C)(C)OC(=O)CCCCCO

InChI

InChI=1S/C10H20O3/c1-10(2,3)13-9(12)7-5-4-6-8-11/h11H,4-8H2,1-3H3

InChIKey

AKNVIQFNWMMKEE-UHFFFAOYSA-N

Compound name

tert-butyl 6-hydroxyhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 267
Patents: 188.14125 Da
Monoisotopic Mass: 1.4
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]+	189.14853	145.8
[M+Na]+	211.13047	151.7
[M-H]-	187.13397	144.5
[M+NH4]+	206.17507	165.3
[M+K]+	227.10441	151.2
[M+H-H2O]+	171.13851	141.5
[M+HCOO]-	233.13945	165.3
[M+CH3COO]-	247.15510	181.4
[M+Na-2H]-	209.11592	149.8
[M]+	188.14070	149.2
[M]-	188.14180	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe