CID 12647466

3-bromocinnolin-4-ol

Structural Information

Molecular Formula

C₈H₅BrN₂O

SMILES

C1=CC=C2C(=C1)C(=O)C(=NN2)Br

InChI

InChI=1S/C8H5BrN2O/c9-8-7(12)5-3-1-2-4-6(5)10-11-8/h1-4H,(H,10,12)

InChIKey

TZRVSTXNTMEAGB-UHFFFAOYSA-N

Compound name

3-bromo-1H-cinnolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 223.95853 Da
Monoisotopic Mass: 2.4
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]+	224.965806	134.5
[M+Na]+	246.947748	148.3
[M-H]-	222.951254	138.5
[M+NH4]+	241.992353	154.5
[M+K]+	262.921688	136.2
[M+H-H2O]+	206.955790	134.4
[M+HCOO]-	268.956731	153.4
[M+CH3COO]-	282.972381	149.8
[M+Na-2H]-	244.933196	145.6
[M]+	223.95798142	152.4
[M]-	223.95907858	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe