CID 111827

68929-09-9

Structural Information

Molecular Formula
C20H14N2O7S2
SMILES
C1=CC=C(C=C1)NS(=O)(=O)C2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O
InChI
InChI=1S/C20H14N2O7S2/c21-18-15(31(27,28)29)10-14(30(25,26)22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2,(H,27,28,29)
InChIKey
QQVFHQRLBXCRMC-UHFFFAOYSA-N
Compound name
1-amino-9,10-dioxo-4-(phenylsulfamoyl)anthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.02423 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.03151 197.4
[M+Na]+ 481.01345 208.0
[M+NH4]+ 476.05805 202.1
[M+K]+ 496.98739 200.6
[M-H]- 457.01695 199.5
[M+Na-2H]- 478.99890 202.9
[M]+ 458.02368 200.3
[M]- 458.02478 200.3
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.