CID 57742486

333388-03-7

Structural Information

Molecular Formula

C₅H₅Cl₂N₃S

SMILES

CSC1=NC(=C(C(=N1)Cl)N)Cl

InChI

InChI=1S/C5H5Cl2N3S/c1-11-5-9-3(6)2(8)4(7)10-5/h8H2,1H3

InChIKey

RYDZQZVTGOIZNX-UHFFFAOYSA-N

Compound name

4,6-dichloro-2-methylsulfanylpyrimidin-5-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 208.95813 Da
Monoisotopic Mass: 2.3
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]+	209.96541	135.4
[M+Na]+	231.94735	147.2
[M-H]-	207.95085	136.4
[M+NH4]+	226.99195	153.6
[M+K]+	247.92129	141.7
[M+H-H2O]+	191.95539	130.6
[M+HCOO]-	253.95633	143.8
[M+CH3COO]-	267.97198	184.6
[M+Na-2H]-	229.93280	138.2
[M]+	208.95758	138.6
[M]-	208.95868	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe