CID 5091736

7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-one

Structural Information

Molecular Formula
C10H9ClO2
SMILES
C1CC(=O)C2=C(C=CC(=C2)Cl)OC1
InChI
InChI=1S/C10H9ClO2/c11-7-3-4-10-8(6-7)9(12)2-1-5-13-10/h3-4,6H,1-2,5H2
InChIKey
SWNUBBODNFTNPC-UHFFFAOYSA-N
Compound name
7-chloro-3,4-dihydro-2H-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

196.02911 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.036386 133.0
[M+Na]+ 219.018328 141.3
[M-H]- 195.021834 139.1
[M+NH4]+ 214.062933 152.1
[M+K]+ 234.992268 142.7
[M+H-H2O]+ 179.026370 129.2
[M+HCOO]- 241.027311 149.2
[M+CH3COO]- 255.042961 146.6
[M+Na-2H]- 217.003776 140.8
[M]+ 196.02856142 131.6
[M]- 196.02965858 131.6
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