CID 117534

25492-74-4

Structural Information

Molecular Formula
C20H14N2O8S2
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC(=CC=C4)S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C20H14N2O8S2/c21-18-15(32(28,29)30)9-14(22-10-4-3-5-11(8-10)31(25,26)27)16-17(18)20(24)13-7-2-1-6-12(13)19(16)23/h1-9,22H,21H2,(H,25,26,27)(H,28,29,30)
InChIKey
LMWABHKTXVHGLN-UHFFFAOYSA-N
Compound name
1-amino-9,10-dioxo-4-(3-sulfoanilino)anthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

474.01917 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.02645 200.8
[M+Na]+ 497.00839 207.9
[M-H]- 473.01189 204.8
[M+NH4]+ 492.05299 208.1
[M+K]+ 512.98233 202.4
[M+H-H2O]+ 457.01643 193.7
[M+HCOO]- 519.01737 207.7
[M+CH3COO]- 533.03302 233.1
[M+Na-2H]- 494.99384 209.0
[M]+ 474.01862 204.3
[M]- 474.01972 204.3
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