CID 163290516

Chembl4858209

Structural Information

Molecular Formula
C17H10F6N4O2S
SMILES
CS(=O)(=O)C1=NC(=CC(=N1)NC2=CC(=C(C(=C2)F)F)F)NC3=CC(=C(C(=C3)F)F)F
InChI
InChI=1S/C17H10F6N4O2S/c1-30(28,29)17-26-13(24-7-2-9(18)15(22)10(19)3-7)6-14(27-17)25-8-4-11(20)16(23)12(21)5-8/h2-6H,1H3,(H2,24,25,26,27)
InChIKey
FNQATZCTMBEYEE-UHFFFAOYSA-N
Compound name
2-methylsulfonyl-4-N,6-N-bis(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

448.04288 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.05016 197.2
[M+Na]+ 471.03210 209.9
[M-H]- 447.03560 198.1
[M+NH4]+ 466.07670 203.8
[M+K]+ 487.00604 200.6
[M+H-H2O]+ 431.04014 181.9
[M+HCOO]- 493.04108 208.3
[M+CH3COO]- 507.05673 234.9
[M+Na-2H]- 469.01755 196.2
[M]+ 448.04233 194.0
[M]- 448.04343 194.0
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