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

80
Patents

446.0703 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.07758 200.3
[M+Na]+ 469.05952 205.9
[M-H]- 445.06302 207.4
[M+NH4]+ 464.10412 207.0
[M+K]+ 485.03346 195.2
[M+H-H2O]+ 429.06756 195.8
[M+HCOO]- 491.06850 210.3
[M+CH3COO]- 505.08415 217.9
[M+Na-2H]- 467.04497 203.6
[M]+ 446.06975 203.4
[M]- 446.07085 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