CID 76946

Oxybisbutanol

Structural Information

Molecular Formula

C₈H₁₈O₃

SMILES

C(CCOCCCCO)CO

InChI

InChI=1S/C8H18O3/c9-5-1-3-7-11-8-4-2-6-10/h9-10H,1-8H2

InChIKey

LYKRIFJRHXXXDZ-UHFFFAOYSA-N

Compound name

4-(4-hydroxybutoxy)butan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12424
Patents: 162.1256 Da
Monoisotopic Mass: 0.1
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	138.2
[M+Na]+	185.114818	143.6
[M-H]-	161.118324	135.1
[M+NH4]+	180.159423	157.6
[M+K]+	201.088758	142.4
[M+H-H2O]+	145.122860	133.3
[M+HCOO]-	207.123801	159.0
[M+CH3COO]-	221.139451	173.8
[M+Na-2H]-	183.100266	143.1
[M]+	162.12505142	140.7
[M]-	162.12614858	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe