CID 163290527

Schembl25385598

Structural Information

Molecular Formula
C16H18F3N5O2S
SMILES
CS(=O)(=O)C1=NC(=CC(=N1)N2CCC(CC2)N)NC3=CC(=C(C(=C3)F)F)F
InChI
InChI=1S/C16H18F3N5O2S/c1-27(25,26)16-22-13(21-10-6-11(17)15(19)12(18)7-10)8-14(23-16)24-4-2-9(20)3-5-24/h6-9H,2-5,20H2,1H3,(H,21,22,23)
InChIKey
PYOZLSUKOFBLIR-UHFFFAOYSA-N
Compound name
6-(4-aminopiperidin-1-yl)-2-methylsulfonyl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

401.11334 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.12062 190.9
[M+Na]+ 424.10256 199.5
[M-H]- 400.10606 192.5
[M+NH4]+ 419.14716 197.5
[M+K]+ 440.07650 191.8
[M+H-H2O]+ 384.11060 178.2
[M+HCOO]- 446.11154 199.8
[M+CH3COO]- 460.12719 224.8
[M+Na-2H]- 422.08801 190.2
[M]+ 401.11279 185.4
[M]- 401.11389 185.4
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