CID 104472

1,3-dioxepin, 2-(1-ethylpropyl)-4,7-dihydro-

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCC(CC)C1OCC=CCO1

InChI

InChI=1S/C10H18O2/c1-3-9(4-2)10-11-7-5-6-8-12-10/h5-6,9-10H,3-4,7-8H2,1-2H3

InChIKey

GFMHHNOUDDHEOO-UHFFFAOYSA-N

Compound name

2-pentan-3-yl-4,7-dihydro-1,3-dioxepine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 50
Patents: 170.13068 Da
Monoisotopic Mass: 2.4
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]+	171.137956	132.4
[M+Na]+	193.119898	135.2
[M-H]-	169.123404	137.4
[M+NH4]+	188.164503	148.7
[M+K]+	209.093838	140.9
[M+H-H2O]+	153.127940	127.5
[M+HCOO]-	215.128881	150.7
[M+CH3COO]-	229.144531	181.9
[M+Na-2H]-	191.105346	138.7
[M]+	170.13013142	130.0
[M]-	170.13122858	130.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe