CID 79447

5417-35-6

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CC(C)C1OCC=CCO1

InChI

InChI=1S/C8H14O2/c1-7(2)8-9-5-3-4-6-10-8/h3-4,7-8H,5-6H2,1-2H3

InChIKey

DMGDSBIHRJJUGP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 53
Patents: 142.09938 Da
Monoisotopic Mass: 1.7
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]+	143.106656	123.1
[M+Na]+	165.088598	126.7
[M-H]-	141.092104	128.5
[M+NH4]+	160.133203	140.5
[M+K]+	181.062538	133.0
[M+H-H2O]+	125.096640	118.6
[M+HCOO]-	187.097581	142.0
[M+CH3COO]-	201.113231	176.2
[M+Na-2H]-	163.074046	130.6
[M]+	142.09883142	120.1
[M]-	142.09992858	120.1

Literature stripe

literature stripe

Patent stripe

patents stripe