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: 233
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]+	189.148526	145.8
[M+Na]+	211.130468	151.7
[M-H]-	187.133974	144.5
[M+NH4]+	206.175073	165.3
[M+K]+	227.104408	151.2
[M+H-H2O]+	171.138510	141.5
[M+HCOO]-	233.139451	165.3
[M+CH3COO]-	247.155101	181.4
[M+Na-2H]-	209.115916	149.8
[M]+	188.14070142	149.2
[M]-	188.14179858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe