CID 85206

1-(p-(phenylsulphonyl)anilino)anthraquinone

Structural Information

Molecular Formula
C26H17NO4S
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC3=CC=CC4=C3C(=O)C5=CC=CC=C5C4=O
InChI
InChI=1S/C26H17NO4S/c28-25-20-9-4-5-10-21(20)26(29)24-22(25)11-6-12-23(24)27-17-13-15-19(16-14-17)32(30,31)18-7-2-1-3-8-18/h1-16,27H
InChIKey
KENBLFRKIMERGS-UHFFFAOYSA-N
Compound name
1-[4-(benzenesulfonyl)anilino]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

439.08783 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.09511 202.6
[M+Na]+ 462.07705 211.0
[M-H]- 438.08055 213.6
[M+NH4]+ 457.12165 213.1
[M+K]+ 478.05099 204.0
[M+H-H2O]+ 422.08509 192.4
[M+HCOO]- 484.08603 217.7
[M+CH3COO]- 498.10168 211.7
[M+Na-2H]- 460.06250 208.5
[M]+ 439.08728 204.8
[M]- 439.08838 204.8
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

patents stripe