CID 11970836

2-benzyl-4,7-dihydro-1,3-dioxepin

Structural Information

Molecular Formula
C12H14O2
SMILES
C1C=CCOC(O1)CC2=CC=CC=C2
InChI
InChI=1S/C12H14O2/c1-2-6-11(7-3-1)10-12-13-8-4-5-9-14-12/h1-7,12H,8-10H2
InChIKey
MZZDWTVIULLXSC-UHFFFAOYSA-N
Compound name
2-benzyl-4,7-dihydro-1,3-dioxepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.09938 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.106656 136.8
[M+Na]+ 213.088598 140.7
[M-H]- 189.092104 144.9
[M+NH4]+ 208.133203 152.1
[M+K]+ 229.062538 144.9
[M+H-H2O]+ 173.096640 131.4
[M+HCOO]- 235.097581 156.9
[M+CH3COO]- 249.113231 149.3
[M+Na-2H]- 211.074046 145.2
[M]+ 190.09883142 133.3
[M]- 190.09992858 133.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.