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 198.9
[M+Na]+ 481.01345 206.5
[M-H]- 457.01695 204.3
[M+NH4]+ 476.05805 207.6
[M+K]+ 496.98739 200.6
[M+H-H2O]+ 441.02149 191.5
[M+HCOO]- 503.02243 207.3
[M+CH3COO]- 517.03808 231.0
[M+Na-2H]- 478.99890 207.3
[M]+ 458.02368 202.3
[M]- 458.02478 202.3
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.