CID 165499677

Butyl 4-hydroxy-4-methylpentanoate

Structural Information

Molecular Formula

C₁₀H₂₀O₃

SMILES

CCCCOC(=O)CCC(C)(C)O

InChI

InChI=1S/C10H20O3/c1-4-5-8-13-9(11)6-7-10(2,3)12/h12H,4-8H2,1-3H3

InChIKey

UVRSIXOGOGKWMK-UHFFFAOYSA-N

Compound name

butyl 4-hydroxy-4-methylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 188.14125 Da
Monoisotopic Mass: 1.6
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	145.6
[M+Na]+	211.130468	151.4
[M-H]-	187.133974	144.2
[M+NH4]+	206.175073	165.0
[M+K]+	227.104408	150.9
[M+H-H2O]+	171.138510	141.2
[M+HCOO]-	233.139451	165.1
[M+CH3COO]-	247.155101	182.1
[M+Na-2H]-	209.115916	149.6
[M]+	188.14070142	149.0
[M]-	188.14179858	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe