CID 163290533

Chembl4851272

Structural Information

Molecular Formula
C16H19BrFN5O2S
SMILES
CS(=O)(=O)C1=NC(=CC(=N1)NC2CCNCC2)NC3=CC(=C(C=C3)F)Br
InChI
InChI=1S/C16H19BrFN5O2S/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
BZGJDKIARKHSJF-UHFFFAOYSA-N
Compound name
6-N-(3-bromo-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

443.0427 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.04998 181.0
[M+Na]+ 466.03192 189.9
[M-H]- 442.03542 186.2
[M+NH4]+ 461.07652 189.5
[M+K]+ 482.00586 174.7
[M+H-H2O]+ 426.03996 177.0
[M+HCOO]- 488.04090 189.8
[M+CH3COO]- 502.05655 222.7
[M+Na-2H]- 464.01737 185.7
[M]+ 443.04215 194.9
[M]- 443.04325 194.9
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