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 165.7
[M+Na]+ 321.06527 174.5
[M-H]- 297.06877 174.7
[M+NH4]+ 316.10987 181.1
[M+K]+ 337.03921 173.5
[M+H-H2O]+ 281.07331 160.3
[M+HCOO]- 343.07425 180.8
[M+CH3COO]- 357.08990 177.6
[M+Na-2H]- 319.05072 169.8
[M]+ 298.07550 164.7
[M]- 298.07660 164.7
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.