CID 5091736

55579-90-3

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

30
Patents

196.02911 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.03639 135.7
[M+Na]+ 219.01833 148.3
[M+NH4]+ 214.06293 144.7
[M+K]+ 234.99227 142.8
[M-H]- 195.02183 139.6
[M+Na-2H]- 217.00378 142.0
[M]+ 196.02856 139.0
[M]- 196.02966 139.0
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