CID 3073218

Phenyl(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone

Structural Information

Molecular Formula
C17H16O2
SMILES
C1CCOC2=C(C1)C=C(C=C2)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H16O2/c18-17(13-6-2-1-3-7-13)15-9-10-16-14(12-15)8-4-5-11-19-16/h1-3,6-7,9-10,12H,4-5,8,11H2
InChIKey
GNGOMLKPCPHGBD-UHFFFAOYSA-N
Compound name
phenyl(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.11504 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.12232 154.5
[M+Na]+ 275.10426 158.9
[M-H]- 251.10776 162.9
[M+NH4]+ 270.14886 169.7
[M+K]+ 291.07820 160.3
[M+H-H2O]+ 235.11230 148.9
[M+HCOO]- 297.11324 173.0
[M+CH3COO]- 311.12889 165.8
[M+Na-2H]- 273.08971 160.5
[M]+ 252.11449 150.0
[M]- 252.11559 150.0
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.