CID 10782423

Chembl283707

Structural Information

Molecular Formula
C18H15BrO
SMILES
C1CC2=CC=CC=C2C(=O)/C(=C/C3=CC(=CC=C3)Br)/C1
InChI
InChI=1S/C18H15BrO/c19-16-9-3-5-13(12-16)11-15-8-4-7-14-6-1-2-10-17(14)18(15)20/h1-3,5-6,9-12H,4,7-8H2/b15-11+
InChIKey
HFZZJNMJVIIGGR-RVDMUPIBSA-N
Compound name
(6E)-6-[(3-bromophenyl)methylidene]-8,9-dihydro-7H-benzo[7]annulen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.03064 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.03792 167.8
[M+Na]+ 349.01986 176.6
[M-H]- 325.02336 178.1
[M+NH4]+ 344.06446 185.5
[M+K]+ 364.99380 168.1
[M+H-H2O]+ 309.02790 168.7
[M+HCOO]- 371.02884 185.4
[M+CH3COO]- 385.04449 180.4
[M+Na-2H]- 347.00531 172.8
[M]+ 326.03009 180.2
[M]- 326.03119 180.2
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

No patent data available for this compound.