CID 111825

68929-08-8

Structural Information

Molecular Formula
C21H16N2O7S2
SMILES
CC1=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/C21H16N2O7S2/c1-11-6-8-12(9-7-11)23-31(26,27)15-10-16(32(28,29)30)19(22)18-17(15)20(24)13-4-2-3-5-14(13)21(18)25/h2-10,23H,22H2,1H3,(H,28,29,30)
InChIKey
QFYSLHBLJLOXEI-UHFFFAOYSA-N
Compound name
1-amino-4-[(4-methylphenyl)sulfamoyl]-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.0399 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.04718 203.4
[M+Na]+ 495.02912 211.1
[M-H]- 471.03262 208.8
[M+NH4]+ 490.07372 211.6
[M+K]+ 511.00306 205.2
[M+H-H2O]+ 455.03716 195.9
[M+HCOO]- 517.03810 211.3
[M+CH3COO]- 531.05375 235.3
[M+Na-2H]- 493.01457 210.7
[M]+ 472.03935 207.4
[M]- 472.04045 207.4
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.