CID 109513

Einecs 268-660-4

Structural Information

Molecular Formula
C22H11Br2NO3
SMILES
C1=CC=C2C(=C1)C=C(C(=N2)C3C(=O)C4=CC5=C(C=CC(=C5C=C4C3=O)Br)Br)O
InChI
InChI=1S/C22H11Br2NO3/c23-15-5-6-16(24)12-9-14-13(8-11(12)15)21(27)19(22(14)28)20-18(26)7-10-3-1-2-4-17(10)25-20/h1-9,19,26H
InChIKey
FPBQUHACHGFYSM-UHFFFAOYSA-N
Compound name
5,8-dibromo-2-(3-hydroxyquinolin-2-yl)cyclopenta[b]naphthalene-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

494.91058 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.91786 190.8
[M+Na]+ 517.89980 202.6
[M-H]- 493.90330 200.7
[M+NH4]+ 512.94440 205.7
[M+K]+ 533.87374 188.2
[M+H-H2O]+ 477.90784 198.0
[M+HCOO]- 539.90878 202.8
[M+CH3COO]- 553.92443 202.3
[M+Na-2H]- 515.88525 194.0
[M]+ 494.91003 226.3
[M]- 494.91113 226.3
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.