CID 163290505

Schembl25386906

Structural Information

Molecular Formula
C16H19BrFN5O2S
SMILES
CS(=O)(=O)C1=NC(=CC(=N1)N2CCC(CC2)N)NC3=CC(=C(C=C3)F)Br
InChI
InChI=1S/C16H19BrFN5O2S/c1-26(24,25)16-21-14(20-11-2-3-13(18)12(17)8-11)9-15(22-16)23-6-4-10(19)5-7-23/h2-3,8-10H,4-7,19H2,1H3,(H,20,21,22)
InChIKey
HUVJDBUXVQCKSC-UHFFFAOYSA-N
Compound name
6-(4-aminopiperidin-1-yl)-N-(3-bromo-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

443.0427 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.04998 183.0
[M+Na]+ 466.03192 193.1
[M-H]- 442.03542 189.3
[M+NH4]+ 461.07652 192.1
[M+K]+ 482.00586 178.4
[M+H-H2O]+ 426.03996 178.8
[M+HCOO]- 488.04090 192.5
[M+CH3COO]- 502.05655 225.5
[M+Na-2H]- 464.01737 186.2
[M]+ 443.04215 198.0
[M]- 443.04325 198.0
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