CID 22035425

232938-43-1

Structural Information

Molecular Formula
C21H20N2O6S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=CC(=CC=C2)OS(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C21H20N2O6S2/c1-15-6-10-19(11-7-15)30(25,26)23-21(24)22-17-4-3-5-18(14-17)29-31(27,28)20-12-8-16(2)9-13-20/h3-14H,1-2H3,(H2,22,23,24)
InChIKey
HEVGMYPGMWZOBU-UHFFFAOYSA-N
Compound name
[3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

702
Patents

460.0763 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.08358 202.0
[M+Na]+ 483.06552 212.3
[M+NH4]+ 478.11012 206.5
[M+K]+ 499.03946 204.3
[M-H]- 459.06902 205.7
[M+Na-2H]- 481.05097 210.4
[M]+ 460.07575 205.3
[M]- 460.07685 205.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe