CID 492769

Schembl6638041

Structural Information

Molecular Formula

C₁₀H₉ClN₄S

SMILES

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

InChI

InChI=1S/C10H9ClN4S/c11-8-4-9(12)15-10(14-8)16-6-7-2-1-3-13-5-7/h1-5H,6H2,(H2,12,14,15)

InChIKey

HKXSMXCJWKLILG-UHFFFAOYSA-N

Compound name

6-chloro-2-(pyridin-3-ylmethylsulfanyl)pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 252.02365 Da
Monoisotopic Mass: 2.1
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]+	253.03093	150.2
[M+Na]+	275.01287	160.8
[M-H]-	251.01637	152.9
[M+NH4]+	270.05747	164.4
[M+K]+	290.98681	154.0
[M+H-H2O]+	235.02091	142.1
[M+HCOO]-	297.02185	162.6
[M+CH3COO]-	311.03750	161.9
[M+Na-2H]-	272.99832	155.0
[M]+	252.02310	152.4
[M]-	252.02420	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe