CID 470532

Chembl125864

Structural Information

Molecular Formula
C11H9ClFN3S
SMILES
C1=CC(=CC(=C1)F)CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C11H9ClFN3S/c12-9-5-10(14)16-11(15-9)17-6-7-2-1-3-8(13)4-7/h1-5H,6H2,(H2,14,15,16)
InChIKey
WIKDEYYWRPXJDM-UHFFFAOYSA-N
Compound name
6-chloro-2-[(3-fluorophenyl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

269.01898 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.02626 152.8
[M+Na]+ 292.00820 163.7
[M-H]- 268.01170 155.6
[M+NH4]+ 287.05280 167.8
[M+K]+ 307.98214 156.5
[M+H-H2O]+ 252.01624 144.4
[M+HCOO]- 314.01718 165.1
[M+CH3COO]- 328.03283 164.6
[M+Na-2H]- 289.99365 155.7
[M]+ 269.01843 154.4
[M]- 269.01953 154.4
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

No patent data available for this compound.