CID 3086749

111856-34-9

Structural Information

Molecular Formula
C20H23N3O6S
SMILES
C1COCCN1CCCNS(=O)(=O)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H23N3O6S/c24-20(16-5-2-1-3-6-16)18-15-17(23(25)26)7-8-19(18)30(27,28)21-9-4-10-22-11-13-29-14-12-22/h1-3,5-8,15,21H,4,9-14H2
InChIKey
GZSDUSAOJIOEBM-UHFFFAOYSA-N
Compound name
2-benzoyl-N-(3-morpholin-4-ylpropyl)-4-nitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.13077 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.13805 197.1
[M+Na]+ 456.11999 197.9
[M-H]- 432.12349 204.4
[M+NH4]+ 451.16459 201.5
[M+K]+ 472.09393 190.5
[M+H-H2O]+ 416.12803 191.0
[M+HCOO]- 478.12897 209.8
[M+CH3COO]- 492.14462 219.3
[M+Na-2H]- 454.10544 202.4
[M]+ 433.13022 194.8
[M]- 433.13132 194.8
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

No patent data available for this compound.