CID 11135160

150727-06-3

Structural Information

Molecular Formula
C25H24ClN5O4S
SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)Cl)OC4=CC=CC=C4OC
InChI
InChI=1S/C25H24ClN5O4S/c1-25(2,3)16-10-12-17(13-11-16)36(32,33)31-22-20(35-19-9-6-5-8-18(19)34-4)21(26)29-24(30-22)23-27-14-7-15-28-23/h5-15H,1-4H3,(H,29,30,31)
InChIKey
XKISWHVJIZSPSC-UHFFFAOYSA-N
Compound name
4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

525.1238 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.13108 224.9
[M+Na]+ 548.11302 241.4
[M+NH4]+ 543.15762 229.3
[M+K]+ 564.08696 232.2
[M-H]- 524.11652 230.3
[M+Na-2H]- 546.09847 236.0
[M]+ 525.12325 229.7
[M]- 525.12435 229.7
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

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