CID 171333

54289-82-6

Structural Information

Molecular Formula

C₈H₁₈O₃

SMILES

CC(CCO)OC(C)CCO

InChI

InChI=1S/C8H18O3/c1-7(3-5-9)11-8(2)4-6-10/h7-10H,3-6H2,1-2H3

InChIKey

ZIYSJVFROIOYRQ-UHFFFAOYSA-N

Compound name

3-(4-hydroxybutan-2-yloxy)butan-1-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 37
Patents: 162.1256 Da
Monoisotopic Mass: 0.3
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]+	163.132876	139.4
[M+Na]+	185.114818	144.4
[M-H]-	161.118324	136.5
[M+NH4]+	180.159423	158.8
[M+K]+	201.088758	144.2
[M+H-H2O]+	145.122860	134.7
[M+HCOO]-	207.123801	158.2
[M+CH3COO]-	221.139451	175.6
[M+Na-2H]-	183.100266	141.7
[M]+	162.12505142	140.6
[M]-	162.12614858	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe