CID 18398644

1,1'-oxybispentan-2-ol

Structural Information

Molecular Formula

C₁₀H₂₂O₃

SMILES

CCCC(COCC(CCC)O)O

InChI

InChI=1S/C10H22O3/c1-3-5-9(11)7-13-8-10(12)6-4-2/h9-12H,3-8H2,1-2H3

InChIKey

MWYYZQGERICSFY-UHFFFAOYSA-N

Compound name

1-(2-hydroxypentoxy)pentan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 190.15689 Da
Monoisotopic Mass: 1.3
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]+	191.164166	148.6
[M+Na]+	213.146108	152.8
[M-H]-	189.149614	145.4
[M+NH4]+	208.190713	166.9
[M+K]+	229.120048	152.0
[M+H-H2O]+	173.154150	143.6
[M+HCOO]-	235.155091	166.8
[M+CH3COO]-	249.170741	181.6
[M+Na-2H]-	211.131556	149.8
[M]+	190.15634142	150.6
[M]-	190.15743858	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe