CID 163290531

Chembl4868648

Structural Information

Molecular Formula
C15H16F3N5O2S
SMILES
CS(=O)(=O)C1=NC(=CC(=N1)N2CCNCC2)NC3=CC(=C(C(=C3)F)F)F
InChI
InChI=1S/C15H16F3N5O2S/c1-26(24,25)15-21-12(8-13(22-15)23-4-2-19-3-5-23)20-9-6-10(16)14(18)11(17)7-9/h6-8,19H,2-5H2,1H3,(H,20,21,22)
InChIKey
MXILXJHYRCMVAF-UHFFFAOYSA-N
Compound name
2-methylsulfonyl-6-piperazin-1-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

387.0977 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.10498 186.9
[M+Na]+ 410.08692 195.7
[M-H]- 386.09042 186.3
[M+NH4]+ 405.13152 192.4
[M+K]+ 426.06086 187.3
[M+H-H2O]+ 370.09496 174.2
[M+HCOO]- 432.09590 193.1
[M+CH3COO]- 446.11155 216.4
[M+Na-2H]- 408.07237 187.1
[M]+ 387.09715 181.0
[M]- 387.09825 181.0
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