CID 492830

Schembl6637742

Structural Information

Molecular Formula

C₁₂H₁₃ClN₄S

SMILES

CC1=CC(=NC=C1)C(C)SC2=NC(=CC(=N2)Cl)N

InChI

InChI=1S/C12H13ClN4S/c1-7-3-4-15-9(5-7)8(2)18-12-16-10(13)6-11(14)17-12/h3-6,8H,1-2H3,(H2,14,16,17)

InChIKey

KTKFXWAQSYBERP-UHFFFAOYSA-N

Compound name

6-chloro-2-[1-(4-methyl-2-pyridinyl)ethylsulfanyl]pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 280.05493 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]+	281.062206	159.4
[M+Na]+	303.044148	169.6
[M-H]-	279.047654	162.2
[M+NH4]+	298.088753	172.6
[M+K]+	319.018088	162.9
[M+H-H2O]+	263.052190	151.2
[M+HCOO]-	325.053131	170.0
[M+CH3COO]-	339.068781	170.4
[M+Na-2H]-	301.029596	161.4
[M]+	280.05438142	162.2
[M]-	280.05547858	162.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe