CID 185767

3,3'-oxybis-2-butanol

Structural Information

Molecular Formula

C₈H₁₈O₃

SMILES

CC(C(C)OC(C)C(C)O)O

InChI

InChI=1S/C8H18O3/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3

InChIKey

GWHZXOQHXAXFQK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 162.1256 Da
Monoisotopic Mass: 0.4
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]+	163.132876	139.4
[M+Na]+	185.114818	144.0
[M-H]-	161.118324	136.7
[M+NH4]+	180.159423	158.6
[M+K]+	201.088758	144.8
[M+H-H2O]+	145.122860	135.0
[M+HCOO]-	207.123801	156.2
[M+CH3COO]-	221.139451	177.5
[M+Na-2H]-	183.100266	139.2
[M]+	162.12505142	139.3
[M]-	162.12614858	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe