CID 24780598

Danirixin

Structural Information

Molecular Formula
C19H21ClFN3O4S
SMILES
CC1=C(C=CC=C1F)NC(=O)NC2=C(C(=C(C=C2)Cl)S(=O)(=O)[C@H]3CCCNC3)O
InChI
InChI=1S/C19H21ClFN3O4S/c1-11-14(21)5-2-6-15(11)23-19(26)24-16-8-7-13(20)18(17(16)25)29(27,28)12-4-3-9-22-10-12/h2,5-8,12,22,25H,3-4,9-10H2,1H3,(H2,23,24,26)/t12-/m0/s1
InChIKey
NGYNBSHYFOFVLS-LBPRGKRZSA-N
Compound name
1-[4-chloro-2-hydroxy-3-[(3S)-piperidin-3-yl]sulfonylphenyl]-3-(3-fluoro-2-methylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

15
References

893
Patents

441.09253 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.09981 196.6
[M+Na]+ 464.08175 206.0
[M+NH4]+ 459.12635 200.9
[M+K]+ 480.05569 199.4
[M-H]- 440.08525 198.6
[M+Na-2H]- 462.06720 201.7
[M]+ 441.09198 198.8
[M]- 441.09308 198.8
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