CID 16072361

Alizarin blue black

Structural Information

Molecular Formula
C26H18N2O8S2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC(=C3)NC4=CC=C(C=C4)S(=O)(=O)O)NC5=CC=C(C=C5)S(=O)(=O)O
InChI
InChI=1S/C26H18N2O8S2/c29-25-20-3-1-2-4-21(20)26(30)24-22(25)13-17(27-15-5-9-18(10-6-15)37(31,32)33)14-23(24)28-16-7-11-19(12-8-16)38(34,35)36/h1-14,27-28H,(H,31,32,33)(H,34,35,36)
InChIKey
SUMNBYXMRCXONO-UHFFFAOYSA-N
Compound name
4-[[9,10-dioxo-4-(4-sulfoanilino)anthracen-2-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.0505 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.05778 219.5
[M+Na]+ 573.03972 225.2
[M-H]- 549.04322 226.5
[M+NH4]+ 568.08432 223.4
[M+K]+ 589.01366 219.7
[M+H-H2O]+ 533.04776 210.6
[M+HCOO]- 595.04870 226.6
[M+CH3COO]- 609.06435 247.0
[M+Na-2H]- 571.02517 229.0
[M]+ 550.04995 223.1
[M]- 550.05105 223.1
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

No patent data available for this compound.