CID 163290535

Chembl4872332

Structural Information

Molecular Formula
C15H17BrFN5O2S
SMILES
CS(=O)(=O)C1=NC(=CC(=N1)N2CCNCC2)NC3=CC(=C(C=C3)F)Br
InChI
InChI=1S/C15H17BrFN5O2S/c1-25(23,24)15-20-13(19-10-2-3-12(17)11(16)8-10)9-14(21-15)22-6-4-18-5-7-22/h2-3,8-9,18H,4-7H2,1H3,(H,19,20,21)
InChIKey
GGRQMOGBPRNUCW-UHFFFAOYSA-N
Compound name
N-(3-bromo-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

429.02704 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.03432 178.2
[M+Na]+ 452.01626 188.5
[M-H]- 428.01976 182.6
[M+NH4]+ 447.06086 186.4
[M+K]+ 467.99020 173.6
[M+H-H2O]+ 412.02430 174.7
[M+HCOO]- 474.02524 185.3
[M+CH3COO]- 488.04089 187.8
[M+Na-2H]- 450.00171 182.5
[M]+ 429.02649 192.9
[M]- 429.02759 192.9
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