CID 6449497

Brn 4488434

Structural Information

Molecular Formula
C18H15ClO2
SMILES
CC1=CC2=C(C=C1)OCC/C(=C/C3=CC=C(C=C3)Cl)/C2=O
InChI
InChI=1S/C18H15ClO2/c1-12-2-7-17-16(10-12)18(20)14(8-9-21-17)11-13-3-5-15(19)6-4-13/h2-7,10-11H,8-9H2,1H3/b14-11-
InChIKey
WTIJUSBIUGAQIQ-KAMYIIQDSA-N
Compound name
(4Z)-4-[(4-chlorophenyl)methylidene]-7-methyl-2,3-dihydro-1-benzoxepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.07605 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.08333 168.1
[M+Na]+ 321.06527 182.6
[M+NH4]+ 316.10987 176.7
[M+K]+ 337.03921 174.9
[M-H]- 297.06877 174.1
[M+Na-2H]- 319.05072 175.3
[M]+ 298.07550 172.4
[M]- 298.07660 172.4
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

No patent data available for this compound.