CID 77725

4095-85-6

Structural Information

Molecular Formula
C14H10N2O5S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3N)S(=O)(=O)O)N
InChI
InChI=1S/C14H10N2O5S/c15-8-5-9(22(19,20)21)12(16)11-10(8)13(17)6-3-1-2-4-7(6)14(11)18/h1-5H,15-16H2,(H,19,20,21)
InChIKey
DZXNARMBWJFBGD-UHFFFAOYSA-N
Compound name
1,4-diamino-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

151
Patents

318.03104 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.03832 166.4
[M+Na]+ 341.02026 177.5
[M+NH4]+ 336.06486 172.7
[M+K]+ 356.99420 171.7
[M-H]- 317.02376 167.7
[M+Na-2H]- 339.00571 169.6
[M]+ 318.03049 168.6
[M]- 318.03159 168.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe