CID 88943

21552-84-1

Structural Information

Molecular Formula
C14H9NO5S
SMILES
C1=CC2=C(C(=C1)N)C(=O)C3=C(C2=O)C=CC=C3S(=O)(=O)O
InChI
InChI=1S/C14H9NO5S/c15-9-5-1-3-7-11(9)14(17)12-8(13(7)16)4-2-6-10(12)21(18,19)20/h1-6H,15H2,(H,18,19,20)
InChIKey
UEZJOQCWOFDUOR-UHFFFAOYSA-N
Compound name
8-amino-9,10-dioxoanthracene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
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