CID 492832

Schembl6642210

Structural Information

Molecular Formula
C12H13ClN4S
SMILES
CC(C)(C1=CC=CC=N1)SC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C12H13ClN4S/c1-12(2,8-5-3-4-6-15-8)18-11-16-9(13)7-10(14)17-11/h3-7H,1-2H3,(H2,14,16,17)
InChIKey
LVPUYQNGJWIYIM-UHFFFAOYSA-N
Compound name
6-chloro-2-(2-pyridin-2-ylpropan-2-ylsulfanyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

280.05493 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.06221 161.4
[M+Na]+ 303.04415 171.4
[M-H]- 279.04765 164.1
[M+NH4]+ 298.08875 174.5
[M+K]+ 319.01809 164.6
[M+H-H2O]+ 263.05219 153.3
[M+HCOO]- 325.05313 171.5
[M+CH3COO]- 339.06878 198.4
[M+Na-2H]- 301.02960 165.7
[M]+ 280.05438 163.8
[M]- 280.05548 163.8
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