CID 121379075

1939174-12-5

Structural Information

Molecular Formula

C₈H₆BrNO₂

SMILES

C1C2=C(C=NC=C2C(=O)CO1)Br

InChI

InChI=1S/C8H6BrNO2/c9-7-2-10-1-5-6(7)3-12-4-8(5)11/h1-2H,3-4H2

InChIKey

UUVOFDVYIRNDBO-UHFFFAOYSA-N

Compound name

8-bromo-1H-pyrano[4,3-c]pyridin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 226.95819 Da
Monoisotopic Mass: 0.8
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]+	227.965466	136.9
[M+Na]+	249.947408	149.1
[M-H]-	225.950914	143.5
[M+NH4]+	244.992013	157.3
[M+K]+	265.921348	139.9
[M+H-H2O]+	209.955450	136.9
[M+HCOO]-	271.956391	155.0
[M+CH3COO]-	285.972041	184.9
[M+Na-2H]-	247.932856	147.1
[M]+	226.95764142	155.2
[M]-	226.95873858	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe