CID 86677016

1337962-39-6

Structural Information

Molecular Formula

C₅H₅BrClN₃OS

SMILES

CS(=O)C1=NC(=C(C(=N1)Cl)Br)N

InChI

InChI=1S/C5H5BrClN3OS/c1-12(11)5-9-3(7)2(6)4(8)10-5/h1H3,(H2,8,9,10)

InChIKey

OKCBVYPRVWJFRT-UHFFFAOYSA-N

Compound name

5-bromo-6-chloro-2-methylsulfinylpyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 268.90253 Da
Monoisotopic Mass: 1.0
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]+	269.90981	131.3
[M+Na]+	291.89175	146.4
[M-H]-	267.89525	135.9
[M+NH4]+	286.93635	150.6
[M+K]+	307.86569	132.7
[M+H-H2O]+	251.89979	131.7
[M+HCOO]-	313.90073	142.7
[M+CH3COO]-	327.91638	191.9
[M+Na-2H]-	289.87720	136.4
[M]+	268.90198	152.6
[M]-	268.90308	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe