CID 12320315

62581-40-2

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

C1CCOC(OC1)CC2=CC=CC=C2

InChI

InChI=1S/C12H16O2/c1-2-6-11(7-3-1)10-12-13-8-4-5-9-14-12/h1-3,6-7,12H,4-5,8-10H2

InChIKey

FIXAVJPGCQZCRA-UHFFFAOYSA-N

Compound name

2-benzyl-1,3-dioxepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 588
Patents: 192.11504 Da
Monoisotopic Mass: 2.5
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]+	193.122316	138.1
[M+Na]+	215.104258	140.8
[M-H]-	191.107764	145.7
[M+NH4]+	210.148863	153.1
[M+K]+	231.078198	145.2
[M+H-H2O]+	175.112300	132.5
[M+HCOO]-	237.113241	156.7
[M+CH3COO]-	251.128891	150.0
[M+Na-2H]-	213.089706	145.5
[M]+	192.11449142	133.2
[M]-	192.11558858	133.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe