CID 492833

4-pyrimidinamine, 6-chloro-2-[[1-methyl-1-(4-methyl-2-pyridinyl)ethyl]thio]-

Structural Information

Molecular Formula
C13H15ClN4S
SMILES
CC1=CC(=NC=C1)C(C)(C)SC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C13H15ClN4S/c1-8-4-5-16-9(6-8)13(2,3)19-12-17-10(14)7-11(15)18-12/h4-7H,1-3H3,(H2,15,17,18)
InChIKey
YLLJKAFITVRLQU-UHFFFAOYSA-N
Compound name
6-chloro-2-[2-(4-methylpyridin-2-yl)propan-2-ylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

294.0706 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.07788 166.3
[M+Na]+ 317.05982 176.7
[M-H]- 293.06332 169.2
[M+NH4]+ 312.10442 179.2
[M+K]+ 333.03376 169.7
[M+H-H2O]+ 277.06786 158.2
[M+HCOO]- 339.06880 176.0
[M+CH3COO]- 353.08445 202.5
[M+Na-2H]- 315.04527 169.4
[M]+ 294.07005 169.4
[M]- 294.07115 169.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe