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

165
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

literature stripe

Patent stripe

patents stripe