CID 3073219

Methanone, (2-fluorophenyl)(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-

Structural Information

Molecular Formula
C17H15FO2
SMILES
C1CCOC2=C(C1)C=C(C=C2)C(=O)C3=CC=CC=C3F
InChI
InChI=1S/C17H15FO2/c18-15-7-2-1-6-14(15)17(19)13-8-9-16-12(11-13)5-3-4-10-20-16/h1-2,6-9,11H,3-5,10H2
InChIKey
IFKAKKJPTCFAJB-UHFFFAOYSA-N
Compound name
(2-fluorophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.10562 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.11290 156.0
[M+Na]+ 293.09484 161.4
[M-H]- 269.09834 163.5
[M+NH4]+ 288.13944 170.8
[M+K]+ 309.06878 162.6
[M+H-H2O]+ 253.10288 149.7
[M+HCOO]- 315.10382 173.6
[M+CH3COO]- 329.11947 167.3
[M+Na-2H]- 291.08029 160.9
[M]+ 270.10507 151.0
[M]- 270.10617 151.0
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.