CID 163290541

Chembl4878705

Structural Information

Molecular Formula
C17H12Cl2F2N4O2S
SMILES
CS(=O)(=O)C1=NC(=CC(=N1)NC2=CC(=C(C=C2)F)Cl)NC3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C17H12Cl2F2N4O2S/c1-28(26,27)17-24-15(22-9-2-4-13(20)11(18)6-9)8-16(25-17)23-10-3-5-14(21)12(19)7-10/h2-8H,1H3,(H2,22,23,24,25)
InChIKey
CUWSPHHXXQXLFK-UHFFFAOYSA-N
Compound name
4-N,6-N-bis(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

444.0026 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.00988 194.1
[M+Na]+ 466.99182 205.8
[M-H]- 442.99532 199.2
[M+NH4]+ 462.03642 202.4
[M+K]+ 482.96576 196.7
[M+H-H2O]+ 426.99986 183.8
[M+HCOO]- 489.00080 200.3
[M+CH3COO]- 503.01645 228.8
[M+Na-2H]- 464.97727 196.1
[M]+ 444.00205 198.2
[M]- 444.00315 198.2
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