CID 3009185

1-[4-(phenoxathiin-2-ylsulfamoyl)phenyl]-3-(p-tolylsulfonyl)urea

Structural Information

Molecular Formula
C26H21N3O6S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC4=C(C=C3)OC5=CC=CC=C5S4
InChI
InChI=1S/C26H21N3O6S3/c1-17-6-11-20(12-7-17)38(33,34)29-26(30)27-18-8-13-21(14-9-18)37(31,32)28-19-10-15-23-25(16-19)36-24-5-3-2-4-22(24)35-23/h2-16,28H,1H3,(H2,27,29,30)
InChIKey
NCNLXNHDYVUSSV-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfonyl-3-[4-(phenoxathiin-2-ylsulfamoyl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.05927 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.06655 221.3
[M+Na]+ 590.04849 225.6
[M-H]- 566.05199 228.9
[M+NH4]+ 585.09309 224.3
[M+K]+ 606.02243 219.5
[M+H-H2O]+ 550.05653 212.7
[M+HCOO]- 612.05747 225.6
[M+CH3COO]- 626.07312 226.0
[M+Na-2H]- 588.03394 234.0
[M]+ 567.05872 223.5
[M]- 567.05982 223.5
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.