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

219
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 165.1
[M+Na]+ 341.02026 175.4
[M-H]- 317.02376 168.9
[M+NH4]+ 336.06486 180.6
[M+K]+ 356.99420 170.4
[M+H-H2O]+ 301.02830 159.3
[M+HCOO]- 363.02924 179.9
[M+CH3COO]- 377.04489 208.5
[M+Na-2H]- 339.00571 170.3
[M]+ 318.03049 166.5
[M]- 318.03159 166.5
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.