CID 492716

4-amino-6-chloro-2-[2-(4-ethoxy)-5-pyridylmethylthio]-pyrimidine

Structural Information

Molecular Formula

C₁₂H₁₃ClN₄OS

SMILES

CCOC1=CC(=NC=C1)CSC2=NC(=CC(=N2)Cl)N

InChI

InChI=1S/C12H13ClN4OS/c1-2-18-9-3-4-15-8(5-9)7-19-12-16-10(13)6-11(14)17-12/h3-6H,2,7H2,1H3,(H2,14,16,17)

InChIKey

CJWJJTUROVEGHF-UHFFFAOYSA-N

Compound name

6-chloro-2-[(4-ethoxy-2-pyridinyl)methylsulfanyl]pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 296.04987 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]+	297.057146	162.5
[M+Na]+	319.039088	172.8
[M-H]-	295.042594	165.2
[M+NH4]+	314.083693	175.1
[M+K]+	335.013028	166.2
[M+H-H2O]+	279.047130	154.0
[M+HCOO]-	341.048071	174.4
[M+CH3COO]-	355.063721	173.5
[M+Na-2H]-	317.024536	165.6
[M]+	296.04932142	167.2
[M]-	296.05041858	167.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe