CID 106250

Einecs 267-959-7

Structural Information

Molecular Formula
C20H14N2O6S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)O)S(=O)(=O)O)N
InChI
InChI=1S/C20H14N2O6S/c21-18-15(29(26,27)28)9-14(22-10-5-7-11(23)8-6-10)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,22-23H,21H2,(H,26,27,28)
InChIKey
KFBGXLCLNATBFL-UHFFFAOYSA-N
Compound name
1-amino-4-(4-hydroxyanilino)-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

132
Patents

410.05725 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.06453 189.2
[M+Na]+ 433.04647 197.9
[M-H]- 409.04997 194.9
[M+NH4]+ 428.09107 199.8
[M+K]+ 449.02041 192.4
[M+H-H2O]+ 393.05451 181.5
[M+HCOO]- 455.05545 202.5
[M+CH3COO]- 469.07110 225.1
[M+Na-2H]- 431.03192 194.6
[M]+ 410.05670 191.0
[M]- 410.05780 191.0
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