CID 10343454

Vercirnon

Structural Information

Molecular Formula
C22H21ClN2O4S
SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=[N+](C=C3)[O-]
InChI
InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3
InChIKey
JRWROCIMSDXGOZ-UHFFFAOYSA-N
Compound name
4-tert-butyl-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

28
References

1105
Patents

444.09106 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.09834 201.2
[M+Na]+ 467.08028 216.8
[M+NH4]+ 462.12488 207.5
[M+K]+ 483.05422 210.2
[M-H]- 443.08378 206.6
[M+Na-2H]- 465.06573 210.2
[M]+ 444.09051 205.9
[M]- 444.09161 205.9
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