CID 6475108

Chembl124062

Structural Information

Molecular Formula

C₈H₁₀ClN₃S

SMILES

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

InChI

InChI=1S/C8H10ClN3S/c1-2-3-4-13-8-11-6(9)5-7(10)12-8/h2-3,5H,4H2,1H3,(H2,10,11,12)/b3-2+

InChIKey

KEYDICKSFBABEH-NSCUHMNNSA-N

Compound name

2-[(E)-but-2-enyl]sulfanyl-6-chloropyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 215.0284 Da
Monoisotopic Mass: 2.5
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]+	216.03568	142.9
[M+Na]+	238.01762	153.0
[M-H]-	214.02112	143.7
[M+NH4]+	233.06222	160.3
[M+K]+	253.99156	147.1
[M+H-H2O]+	198.02566	136.6
[M+HCOO]-	260.02660	155.7
[M+CH3COO]-	274.04225	186.1
[M+Na-2H]-	236.00307	145.6
[M]+	215.02785	145.4
[M]-	215.02895	145.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.