CID 66522

83-62-5

Structural Information

Molecular Formula
C14H9NO5S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)S(=O)(=O)O)N
InChI
InChI=1S/C14H9NO5S/c15-12-10(21(18,19)20)6-5-9-11(12)14(17)8-4-2-1-3-7(8)13(9)16/h1-6H,15H2,(H,18,19,20)
InChIKey
PZSHANOBYYVNEX-UHFFFAOYSA-N
Compound name
1-amino-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

362
Patents

303.02014 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.027416 161.2
[M+Na]+ 326.009358 171.8
[M-H]- 302.012864 165.6
[M+NH4]+ 321.053963 177.8
[M+K]+ 341.983298 166.9
[M+H-H2O]+ 286.017400 155.6
[M+HCOO]- 348.018341 175.9
[M+CH3COO]- 362.033991 202.0
[M+Na-2H]- 323.994806 167.3
[M]+ 303.01959142 163.9
[M]- 303.02068858 163.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe