CID 4177750

2-(3-bromophenyl)-6-[(2-hydroxyethyl)amino]-1h-benzo[de]isoquinoline-1,3(2h)-dione

Structural Information

Molecular Formula
C20H15BrN2O3
SMILES
C1=CC(=CC(=C1)Br)N2C(=O)C3=C4C(=C(C=C3)NCCO)C=CC=C4C2=O
InChI
InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
InChIKey
JZCUVYNOSDWORZ-UHFFFAOYSA-N
Compound name
2-(3-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

410.0266 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.03388 188.2
[M+Na]+ 433.01582 198.5
[M-H]- 409.01932 195.5
[M+NH4]+ 428.06042 202.4
[M+K]+ 448.98976 185.4
[M+H-H2O]+ 393.02386 185.0
[M+HCOO]- 455.02480 203.4
[M+CH3COO]- 469.04045 199.2
[M+Na-2H]- 431.00127 193.8
[M]+ 410.02605 207.0
[M]- 410.02715 207.0
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