CID 270902

876-88-0

Structural Information

Molecular Formula

C₈H₅BrN₂O

SMILES

C1=CC2=C(C=C1Br)C(=O)C=NN2

InChI

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

InChIKey

VWMHMZLZLNLBPB-UHFFFAOYSA-N

Compound name

6-bromo-1H-cinnolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 74
Patents: 223.95853 Da
Monoisotopic Mass: 1.5
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]+	224.96581	134.5
[M+Na]+	246.94775	148.3
[M-H]-	222.95125	138.5
[M+NH4]+	241.99235	154.5
[M+K]+	262.92169	136.2
[M+H-H2O]+	206.95579	134.4
[M+HCOO]-	268.95673	153.4
[M+CH3COO]-	282.97238	149.8
[M+Na-2H]-	244.93320	145.6
[M]+	223.95798	152.4
[M]-	223.95908	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe