CID 135741648

1709905-39-4

Structural Information

Molecular Formula

C₈H₆BrN₃OS

SMILES

CSC1=NC2=C(C=NC=C2C(=O)N1)Br

InChI

InChI=1S/C8H6BrN3OS/c1-14-8-11-6-4(7(13)12-8)2-10-3-5(6)9/h2-3H,1H3,(H,11,12,13)

InChIKey

STUVZQRVMLUERX-UHFFFAOYSA-N

Compound name

8-bromo-2-methylsulfanyl-3H-pyrido[4,3-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 270.9415 Da
Monoisotopic Mass: 1.3
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]+	271.948776	135.7
[M+Na]+	293.930718	151.0
[M-H]-	269.934224	139.0
[M+NH4]+	288.975323	153.8
[M+K]+	309.904658	137.8
[M+H-H2O]+	253.938760	135.9
[M+HCOO]-	315.939701	148.8
[M+CH3COO]-	329.955351	150.6
[M+Na-2H]-	291.916166	144.1
[M]+	270.94095142	156.7
[M]-	270.94204858	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.