CID 24764487

Gefapixant

Structural Information

Molecular Formula
C14H19N5O4S
SMILES
CC(C)C1=CC(=C(C=C1OC2=CN=C(N=C2N)N)S(=O)(=O)N)OC
InChI
InChI=1S/C14H19N5O4S/c1-7(2)8-4-10(22-3)12(24(17,20)21)5-9(8)23-11-6-18-14(16)19-13(11)15/h4-7H,1-3H3,(H2,17,20,21)(H4,15,16,18,19)
InChIKey
HLWURFKMDLAKOD-UHFFFAOYSA-N
Compound name
5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

56
References

552
Patents

353.11578 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.12306 179.9
[M+Na]+ 376.10500 189.1
[M+NH4]+ 371.14960 183.8
[M+K]+ 392.07894 185.0
[M-H]- 352.10850 181.6
[M+Na-2H]- 374.09045 184.2
[M]+ 353.11523 181.7
[M]- 353.11633 181.7
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

patents stripe