CID 470527

6-chloro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-amine

Structural Information

Molecular Formula
C12H9ClF3N3S
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C12H9ClF3N3S/c13-9-5-10(17)19-11(18-9)20-6-7-2-1-3-8(4-7)12(14,15)16/h1-5H,6H2,(H2,17,18,19)
InChIKey
WCQVMSVJEKQETD-UHFFFAOYSA-N
Compound name
6-chloro-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

319.01578 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.02306 163.1
[M+Na]+ 342.00500 174.1
[M-H]- 318.00850 163.4
[M+NH4]+ 337.04960 176.1
[M+K]+ 357.97894 166.2
[M+H-H2O]+ 302.01304 153.0
[M+HCOO]- 364.01398 171.4
[M+CH3COO]- 378.02963 204.2
[M+Na-2H]- 339.99045 165.2
[M]+ 319.01523 162.4
[M]- 319.01633 162.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe