CID 10352667

141106-24-3

Structural Information

Molecular Formula
C10H9ClO2
SMILES
C1CC(=O)C2=C(C(=CC=C2)Cl)OC1
InChI
InChI=1S/C10H9ClO2/c11-8-4-1-3-7-9(12)5-2-6-13-10(7)8/h1,3-4H,2,5-6H2
InChIKey
SZQUVULWIGCGSM-UHFFFAOYSA-N
Compound name
9-chloro-3,4-dihydro-2H-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 133.0
[M+Na]+ 219.01833 141.3
[M-H]- 195.02183 139.1
[M+NH4]+ 214.06293 152.1
[M+K]+ 234.99227 142.7
[M+H-H2O]+ 179.02637 129.2
[M+HCOO]- 241.02731 149.2
[M+CH3COO]- 255.04296 146.6
[M+Na-2H]- 217.00378 140.8
[M]+ 196.02856 131.6
[M]- 196.02966 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

No literature data available for this compound.

Patent stripe

patents stripe