CID 108864

70892-85-2

Structural Information

Molecular Formula
C20H13ClN2O8S2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=C(C=C4)Cl)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C20H13ClN2O8S2/c21-12-6-5-9(7-14(12)32(26,27)28)23-13-8-15(33(29,30)31)18(22)17-16(13)19(24)10-3-1-2-4-11(10)20(17)25/h1-8,23H,22H2,(H,26,27,28)(H,29,30,31)
InChIKey
KGIBPJBSPMINCA-UHFFFAOYSA-N
Compound name
1-amino-4-(4-chloro-3-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

507.9802 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.98748 208.6
[M+Na]+ 530.96942 219.5
[M+NH4]+ 526.01402 212.6
[M+K]+ 546.94336 212.4
[M-H]- 506.97292 209.9
[M+Na-2H]- 528.95487 212.6
[M]+ 507.97965 211.5
[M]- 507.98075 211.5
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.