CID 266923

14173-81-0

Structural Information

Molecular Formula

C₉H₅BrN₂O₂

SMILES

C1=CC2=C(C(=O)C(=C(C2=O)N)Br)N=C1

InChI

InChI=1S/C9H5BrN2O2/c10-5-6(11)8(13)4-2-1-3-12-7(4)9(5)14/h1-3H,11H2

InChIKey

XZBBOHUCBTXJQY-UHFFFAOYSA-N

Compound name

6-amino-7-bromoquinoline-5,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 9
Patents: 251.95345 Da
Monoisotopic Mass: 1.1
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]+	252.96073	141.6
[M+Na]+	274.94267	155.2
[M-H]-	250.94617	147.8
[M+NH4]+	269.98727	162.0
[M+K]+	290.91661	143.4
[M+H-H2O]+	234.95071	141.0
[M+HCOO]-	296.95165	161.9
[M+CH3COO]-	310.96730	192.9
[M+Na-2H]-	272.92812	149.5
[M]+	251.95290	159.3
[M]-	251.95400	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe