CID 8534

3-alizarinsulfonic acid

Structural Information

Molecular Formula
C14H8O7S
SMILES
C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)
InChIKey
JKYKXTRKURYNGW-UHFFFAOYSA-N
Compound name
3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

315
References

36927
Patents

319.99908 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.00636 165.6
[M+Na]+ 342.98830 177.8
[M+NH4]+ 338.03290 171.4
[M+K]+ 358.96224 172.4
[M-H]- 318.99180 164.9
[M+Na-2H]- 340.97375 168.2
[M]+ 319.99853 167.4
[M]- 319.99963 167.4
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