CID 43154966

8,9-dichloro-2,3,4,5-tetrahydro-1-benzoxepin-5-one

Structural Information

Molecular Formula
C10H8Cl2O2
SMILES
C1CC(=O)C2=C(C(=C(C=C2)Cl)Cl)OC1
InChI
InChI=1S/C10H8Cl2O2/c11-7-4-3-6-8(13)2-1-5-14-10(6)9(7)12/h3-4H,1-2,5H2
InChIKey
JPQBKYMLYPSYKX-UHFFFAOYSA-N
Compound name
8,9-dichloro-3,4-dihydro-2H-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

229.99013 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.997406 139.4
[M+Na]+ 252.979348 149.7
[M-H]- 228.982854 144.9
[M+NH4]+ 248.023953 158.0
[M+K]+ 268.953288 149.9
[M+H-H2O]+ 212.987390 135.7
[M+HCOO]- 274.988331 150.9
[M+CH3COO]- 289.003981 152.7
[M+Na-2H]- 250.964796 145.9
[M]+ 229.98958142 139.3
[M]- 229.99067858 139.3
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

patents stripe