CID 391386

Nsc690559

Structural Information

Molecular Formula
C22H17ClN2O5S
SMILES
CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NCC2=C3C(=CC=C2)C(=O)C4=C(O3)C=C(C=C4)Cl
InChI
InChI=1S/C22H17ClN2O5S/c1-13(26)25-31(28,29)17-8-6-16(7-9-17)24-12-14-3-2-4-19-21(27)18-10-5-15(23)11-20(18)30-22(14)19/h2-11,24H,12H2,1H3,(H,25,26)
InChIKey
RRUMSEVNNYUEFL-UHFFFAOYSA-N
Compound name
N-[4-[(6-chloro-9-oxoxanthen-4-yl)methylamino]phenyl]sulfonylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.05466 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.06194 202.9
[M+Na]+ 479.04388 213.2
[M-H]- 455.04738 212.7
[M+NH4]+ 474.08848 213.1
[M+K]+ 495.01782 208.2
[M+H-H2O]+ 439.05192 194.9
[M+HCOO]- 501.05286 215.9
[M+CH3COO]- 515.06851 233.4
[M+Na-2H]- 477.02933 210.4
[M]+ 456.05411 212.6
[M]- 456.05521 212.6
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.