CID 487902

[4-(4-acetamidophenyl)sulfonylanilino]-phenyl-methanesulfonic acid

Structural Information

Molecular Formula
C21H20N2O6S2
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(C3=CC=CC=C3)S(=O)(=O)O
InChI
InChI=1S/C21H20N2O6S2/c1-15(24)22-17-7-11-19(12-8-17)30(25,26)20-13-9-18(10-14-20)23-21(31(27,28)29)16-5-3-2-4-6-16/h2-14,21,23H,1H3,(H,22,24)(H,27,28,29)
InChIKey
DDUQLSRVXYZNMZ-UHFFFAOYSA-N
Compound name
[4-(4-acetamidophenyl)sulfonylanilino]-phenylmethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.0763 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.08358 203.4
[M+Na]+ 483.06552 207.2
[M-H]- 459.06902 210.2
[M+NH4]+ 478.11012 209.6
[M+K]+ 499.03946 201.3
[M+H-H2O]+ 443.07356 194.4
[M+HCOO]- 505.07450 213.4
[M+CH3COO]- 519.09015 227.9
[M+Na-2H]- 481.05097 208.0
[M]+ 460.07575 205.0
[M]- 460.07685 205.0
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.