CID 3009208

3-chloro-4-nitro-n-phenoxathiin-2-yl-benzenesulfonamide

Structural Information

Molecular Formula
C18H11ClN2O5S2
SMILES
C1=CC=C2C(=C1)OC3=C(S2)C=C(C=C3)NS(=O)(=O)C4=CC(=C(C=C4)[N+](=O)[O-])Cl
InChI
InChI=1S/C18H11ClN2O5S2/c19-13-10-12(6-7-14(13)21(22)23)28(24,25)20-11-5-8-16-18(9-11)27-17-4-2-1-3-15(17)26-16/h1-10,20H
InChIKey
NWZYMQLZQCLAMO-UHFFFAOYSA-N
Compound name
3-chloro-4-nitro-N-phenoxathiin-2-ylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.9798 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.98708 187.9
[M+Na]+ 456.96902 194.3
[M-H]- 432.97252 195.8
[M+NH4]+ 452.01362 197.6
[M+K]+ 472.94296 185.0
[M+H-H2O]+ 416.97706 185.4
[M+HCOO]- 478.97800 194.4
[M+CH3COO]- 492.99365 217.8
[M+Na-2H]- 454.95447 198.4
[M]+ 433.97925 191.3
[M]- 433.98035 191.3
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.