CID 62538

Dtxsid10859869

Structural Information

Molecular Formula
C21H15NO6S
SMILES
CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O)S(=O)(=O)O
InChI
InChI=1S/C21H15NO6S/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25/h2-10,22-23H,1H3,(H,26,27,28)
InChIKey
XXQVCGHGQCAKKA-UHFFFAOYSA-N
Compound name
2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

5687
Patents

409.062 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.06928 190.4
[M+Na]+ 432.05122 199.6
[M-H]- 408.05472 196.7
[M+NH4]+ 427.09582 201.7
[M+K]+ 448.02516 194.1
[M+H-H2O]+ 392.05926 182.7
[M+HCOO]- 454.06020 203.1
[M+CH3COO]- 468.07585 222.8
[M+Na-2H]- 430.03667 195.3
[M]+ 409.06145 194.1
[M]- 409.06255 194.1
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