CID 114515

Schembl1490578

Structural Information

Molecular Formula

C₁₀H₁₆O₄

SMILES

C1C(O1)COCC=CCOCC2CO2

InChI

InChI=1S/C10H16O4/c1(3-11-5-9-7-13-9)2-4-12-6-10-8-14-10/h1-2,9-10H,3-8H2

InChIKey

BWXBPYQYGSWEDA-UHFFFAOYSA-N

Compound name

2-[4-(oxiran-2-ylmethoxy)but-2-enoxymethyl]oxirane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 200.10486 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]+	201.112136	155.3
[M+Na]+	223.094078	162.3
[M-H]-	199.097584	163.5
[M+NH4]+	218.138683	161.2
[M+K]+	239.068018	163.4
[M+H-H2O]+	183.102120	148.1
[M+HCOO]-	245.103061	174.1
[M+CH3COO]-	259.118711	195.1
[M+Na-2H]-	221.079526	160.5
[M]+	200.10431142	164.5
[M]-	200.10540858	164.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe