CID 70496

4-pyrimidinamine, 6-chloro-2-(methylthio)-

Structural Information

Molecular Formula

C₅H₆ClN₃S

SMILES

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

InChI

InChI=1S/C5H6ClN3S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H2,7,8,9)

InChIKey

ISUXMAHVLFRZQU-UHFFFAOYSA-N

Compound name

6-chloro-2-methylsulfanylpyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 579
Patents: 174.9971 Da
Monoisotopic Mass: 1.7
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]+	176.004376	130.1
[M+Na]+	197.986318	141.1
[M-H]-	173.989824	131.4
[M+NH4]+	193.030923	149.1
[M+K]+	213.960258	136.6
[M+H-H2O]+	157.994360	124.4
[M+HCOO]-	219.995301	143.7
[M+CH3COO]-	234.010951	178.7
[M+Na-2H]-	195.971766	134.3
[M]+	174.99655142	132.3
[M]-	174.99764858	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe