CID 163290502

Chembl4870736

Structural Information

Molecular Formula
C16H19ClFN5O2S
SMILES
CS(=O)(=O)C1=NC(=CC(=N1)NC2CCNCC2)NC3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C16H19ClFN5O2S/c1-26(24,25)16-22-14(20-10-4-6-19-7-5-10)9-15(23-16)21-11-2-3-13(18)12(17)8-11/h2-3,8-10,19H,4-7H2,1H3,(H2,20,21,22,23)
InChIKey
DOEADOYVYDAASF-UHFFFAOYSA-N
Compound name
6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-4-N-piperidin-4-ylpyrimidine-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

399.0932 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.10048 187.8
[M+Na]+ 422.08242 194.7
[M-H]- 398.08592 190.5
[M+NH4]+ 417.12702 194.6
[M+K]+ 438.05636 186.4
[M+H-H2O]+ 382.09046 177.5
[M+HCOO]- 444.09140 193.6
[M+CH3COO]- 458.10705 218.7
[M+Na-2H]- 420.06787 190.1
[M]+ 399.09265 184.9
[M]- 399.09375 184.9
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