CID 478115

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

Structural Information

Molecular Formula

C₈H₁₂ClN₃S

SMILES

CCCCSC1=NC(=CC(=N1)Cl)N

InChI

InChI=1S/C8H12ClN3S/c1-2-3-4-13-8-11-6(9)5-7(10)12-8/h5H,2-4H2,1H3,(H2,10,11,12)

InChIKey

POAIREIPSMXHRU-UHFFFAOYSA-N

Compound name

2-butylsulfanyl-6-chloropyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 217.04405 Da
Monoisotopic Mass: 2.9
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]+	218.05133	143.2
[M+Na]+	240.03327	152.9
[M-H]-	216.03677	144.0
[M+NH4]+	235.07787	160.5
[M+K]+	256.00721	147.7
[M+H-H2O]+	200.04131	136.8
[M+HCOO]-	262.04225	155.9
[M+CH3COO]-	276.05790	187.7
[M+Na-2H]-	238.01872	146.0
[M]+	217.04350	146.5
[M]-	217.04460	146.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.