CID 85959

30401-87-7

Structural Information

Molecular Formula

C₉H₁₆O₄

SMILES

CC(COCC1CO1)OCC2CO2

InChI

InChI=1S/C9H16O4/c1-7(11-4-9-6-13-9)2-10-3-8-5-12-8/h7-9H,2-6H2,1H3

InChIKey

HDPLHDGYGLENEI-UHFFFAOYSA-N

Compound name

2-[1-(oxiran-2-ylmethoxy)propan-2-yloxymethyl]oxirane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 30139
Patents: 188.10486 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]+	189.112136	151.2
[M+Na]+	211.094078	158.0
[M-H]-	187.097584	159.5
[M+NH4]+	206.138683	157.4
[M+K]+	227.068018	160.0
[M+H-H2O]+	171.102120	144.1
[M+HCOO]-	233.103061	169.2
[M+CH3COO]-	247.118711	194.6
[M+Na-2H]-	209.079526	155.9
[M]+	188.10431142	160.3
[M]-	188.10540858	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe