CID 77762

4116-90-9

Structural Information

Molecular Formula

C₁₃H₈BrNO₂

SMILES

CN1C(=O)C2=C3C(=C(C=C2)Br)C=CC=C3C1=O

InChI

InChI=1S/C13H8BrNO2/c1-15-12(16)8-4-2-3-7-10(14)6-5-9(11(7)8)13(15)17/h2-6H,1H3

InChIKey

YOQFUJMBLJZBNE-UHFFFAOYSA-N

Compound name

6-bromo-2-methylbenzo[de]isoquinoline-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 44
Patents: 288.97385 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	289.98113	154.1
[M+Na]+	311.96307	167.7
[M-H]-	287.96657	160.7
[M+NH4]+	307.00767	174.9
[M+K]+	327.93701	156.0
[M+H-H2O]+	271.97111	153.6
[M+HCOO]-	333.97205	171.2
[M+CH3COO]-	347.98770	168.7
[M+Na-2H]-	309.94852	162.0
[M]+	288.97330	174.2
[M]-	288.97440	174.2

Literature stripe

literature stripe

Patent stripe

patents stripe