CID 135742062

888721-83-3

Structural Information

Molecular Formula

C₆H₄BrN₃O

SMILES

C1=C2C(=O)NC=NN2C=C1Br

InChI

InChI=1S/C6H4BrN3O/c7-4-1-5-6(11)8-3-9-10(5)2-4/h1-3H,(H,8,9,11)

InChIKey

ISWMRQCCABXILJ-UHFFFAOYSA-N

Compound name

6-bromo-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 212.95377 Da
Monoisotopic Mass: 0.9
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]+	213.96105	137.9
[M+Na]+	235.94299	142.4
[M+NH4]+	230.98759	142.0
[M+K]+	251.91693	144.0
[M-H]-	211.94649	136.6
[M+Na-2H]-	233.92844	141.0
[M]+	212.95322	136.8
[M]-	212.95432	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe