CID 12023317

6-bromo-1,2,3,4-tetrahydroisoquinoline-1,3-dione

Structural Information

Molecular Formula

C₉H₆BrNO₂

SMILES

C1C2=C(C=CC(=C2)Br)C(=O)NC1=O

InChI

InChI=1S/C9H6BrNO2/c10-6-1-2-7-5(3-6)4-8(12)11-9(7)13/h1-3H,4H2,(H,11,12,13)

InChIKey

HKYFVARBWSUEAJ-UHFFFAOYSA-N

Compound name

6-bromo-4H-isoquinoline-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 238.95819 Da
Monoisotopic Mass: 1.3
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]+	239.965466	140.0
[M+Na]+	261.947408	152.4
[M-H]-	237.950914	144.8
[M+NH4]+	256.992013	160.6
[M+K]+	277.921348	140.5
[M+H-H2O]+	221.955450	140.3
[M+HCOO]-	283.956391	157.3
[M+CH3COO]-	297.972041	185.7
[M+Na-2H]-	259.932856	147.9
[M]+	238.95764142	156.0
[M]-	238.95873858	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe