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]+ 230.99741 139.4
[M+Na]+ 252.97935 149.7
[M-H]- 228.98285 144.9
[M+NH4]+ 248.02395 158.0
[M+K]+ 268.95329 149.9
[M+H-H2O]+ 212.98739 135.7
[M+HCOO]- 274.98833 150.9
[M+CH3COO]- 289.00398 152.7
[M+Na-2H]- 250.96480 145.9
[M]+ 229.98958 139.3
[M]- 229.99068 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