CID 2891534

297157-87-0

Structural Information

Molecular Formula
C22H20BrNO4
SMILES
COC1=CC(=CC(=C1OC)OC)C2CC(=O)NC3=C2C=C(C4=CC=CC=C43)Br
InChI
InChI=1S/C22H20BrNO4/c1-26-18-8-12(9-19(27-2)22(18)28-3)15-11-20(25)24-21-14-7-5-4-6-13(14)17(23)10-16(15)21/h4-10,15H,11H2,1-3H3,(H,24,25)
InChIKey
KPOXOTVERMGJQS-UHFFFAOYSA-N
Compound name
6-bromo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-benzo[h]quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

441.05756 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.06484 198.4
[M+Na]+ 464.04678 209.0
[M-H]- 440.05028 206.4
[M+NH4]+ 459.09138 211.7
[M+K]+ 480.02072 197.1
[M+H-H2O]+ 424.05482 195.2
[M+HCOO]- 486.05576 211.7
[M+CH3COO]- 500.07141 209.0
[M+Na-2H]- 462.03223 201.3
[M]+ 441.05701 218.9
[M]- 441.05811 218.9
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