CID 84219

14130-41-7

Structural Information

Molecular Formula
C20H14N2O5S
SMILES
C1=CC=C(C=C1)OS(=O)(=O)C2=C(C3=C(C(=C2)N)C(=O)C4=CC=CC=C4C3=O)N
InChI
InChI=1S/C20H14N2O5S/c21-14-10-15(28(25,26)27-11-6-2-1-3-7-11)18(22)17-16(14)19(23)12-8-4-5-9-13(12)20(17)24/h1-10H,21-22H2
InChIKey
DQTIHYAULLHSID-UHFFFAOYSA-N
Compound name
phenyl 1,4-diamino-9,10-dioxoanthracene-2-sulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

394.06235 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.06963 187.7
[M+Na]+ 417.05157 197.0
[M-H]- 393.05507 195.5
[M+NH4]+ 412.09617 200.1
[M+K]+ 433.02551 191.6
[M+H-H2O]+ 377.05961 179.5
[M+HCOO]- 439.06055 203.4
[M+CH3COO]- 453.07620 224.7
[M+Na-2H]- 415.03702 192.9
[M]+ 394.06180 190.2
[M]- 394.06290 190.2
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