CID 69154350

188357-49-5

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

CC(=CCC(C)(C)C1OCC=CCO1)C

InChI

InChI=1S/C13H22O2/c1-11(2)7-8-13(3,4)12-14-9-5-6-10-15-12/h5-7,12H,8-10H2,1-4H3

InChIKey

JXVMHAJPZUNOHO-UHFFFAOYSA-N

Compound name

2-(2,5-dimethylhex-4-en-2-yl)-4,7-dihydro-1,3-dioxepine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7
Patents: 210.16199 Da
Monoisotopic Mass: 3.5
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]+	211.169266	143.1
[M+Na]+	233.151208	145.6
[M-H]-	209.154714	148.0
[M+NH4]+	228.195813	158.1
[M+K]+	249.125148	150.6
[M+H-H2O]+	193.159250	138.5
[M+HCOO]-	255.160191	159.3
[M+CH3COO]-	269.175841	189.4
[M+Na-2H]-	231.136656	148.8
[M]+	210.16144142	140.7
[M]-	210.16253858	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe