CID 90163

2-chlorodibenz(b,e)oxepin-11(6h)-one

Structural Information

Molecular Formula
C14H9ClO2
SMILES
C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)Cl
InChI
InChI=1S/C14H9ClO2/c15-10-5-6-13-12(7-10)14(16)11-4-2-1-3-9(11)8-17-13/h1-7H,8H2
InChIKey
KIEQOHOJVVIDNO-UHFFFAOYSA-N
Compound name
2-chloro-6H-benzo[c][1]benzoxepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

244.02911 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.03639 146.5
[M+Na]+ 267.01833 157.0
[M-H]- 243.02183 154.1
[M+NH4]+ 262.06293 165.2
[M+K]+ 282.99227 156.7
[M+H-H2O]+ 227.02637 142.6
[M+HCOO]- 289.02731 162.8
[M+CH3COO]- 303.04296 160.1
[M+Na-2H]- 265.00378 155.3
[M]+ 244.02856 147.3
[M]- 244.02966 147.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe