CID 58119034

Mln3126

Structural Information

Molecular Formula
C21H19ClN2O5S
SMILES
CC(C)OC1=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/C21H19ClN2O5S/c1-14(2)29-17-4-6-18(7-5-17)30(27,28)23-20-8-3-16(22)13-19(20)21(25)15-9-11-24(26)12-10-15/h3-14,23H,1-2H3
InChIKey
YSCNTJOPTXIIJO-UHFFFAOYSA-N
Compound name
N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]-4-propan-2-yloxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

446.0703 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.077576 200.3
[M+Na]+ 469.059518 205.9
[M-H]- 445.063024 207.4
[M+NH4]+ 464.104123 207.0
[M+K]+ 485.033458 195.2
[M+H-H2O]+ 429.067560 195.8
[M+HCOO]- 491.068501 210.3
[M+CH3COO]- 505.084151 217.9
[M+Na-2H]- 467.044966 203.6
[M]+ 446.06975142 203.4
[M]- 446.07084858 203.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe