CID 135405860

Chembl177640

Structural Information

Molecular Formula
C19H13BrN2O4
SMILES
CC1=NC2=C(C=C1)C(=O)C3=C(N(C(=C3C2=O)O)CC4=CC(=CC=C4)Br)O
InChI
InChI=1S/C19H13BrN2O4/c1-9-5-6-12-15(21-9)17(24)14-13(16(12)23)18(25)22(19(14)26)8-10-3-2-4-11(20)7-10/h2-7,25-26H,8H2,1H3
InChIKey
BBMUPBSGLKHJCY-UHFFFAOYSA-N
Compound name
7-[(3-bromophenyl)methyl]-6,8-dihydroxy-2-methylpyrrolo[3,4-g]quinoline-5,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

412.00586 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.01314 189.0
[M+Na]+ 434.99508 202.7
[M-H]- 410.99858 196.2
[M+NH4]+ 430.03968 203.8
[M+K]+ 450.96902 189.7
[M+H-H2O]+ 395.00312 187.5
[M+HCOO]- 457.00406 203.3
[M+CH3COO]- 471.01971 201.0
[M+Na-2H]- 432.98053 190.8
[M]+ 412.00531 209.6
[M]- 412.00641 209.6
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