CID 22608864

Kromon amaranth

Structural Information

Molecular Formula
C14H8O7S
SMILES
C1=CC2=C(C=C1S(=O)(=O)O)C(=O)C3=C(C=CC(=C3C2=O)O)O
InChI
InChI=1S/C14H8O7S/c15-9-3-4-10(16)12-11(9)13(17)7-2-1-6(22(19,20)21)5-8(7)14(12)18/h1-5,15-16H,(H,19,20,21)
InChIKey
TUAYNBIXNNFSGQ-UHFFFAOYSA-N
Compound name
5,8-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

157
Patents

319.99908 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.006356 162.8
[M+Na]+ 342.988298 173.3
[M-H]- 318.991804 165.2
[M+NH4]+ 338.032903 177.8
[M+K]+ 358.962238 169.0
[M+H-H2O]+ 302.996340 157.8
[M+HCOO]- 364.997281 174.3
[M+CH3COO]- 379.012931 199.1
[M+Na-2H]- 340.973746 168.5
[M]+ 319.99853142 166.9
[M]- 319.99962858 166.9
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