CID 8552

2-anthraquinonesulfonic acid

Structural Information

Molecular Formula
C14H8O5S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C14H8O5S/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13/h1-7H,(H,17,18,19)
InChIKey
MMNWSHJJPDXKCH-UHFFFAOYSA-N
Compound name
9,10-dioxoanthracene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

184
References

32292
Patents

288.00925 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.016526 157.2
[M+Na]+ 310.998468 168.0
[M-H]- 287.001974 162.1
[M+NH4]+ 306.043073 174.9
[M+K]+ 326.972408 163.4
[M+H-H2O]+ 271.006510 151.7
[M+HCOO]- 333.007451 171.8
[M+CH3COO]- 347.023101 195.9
[M+Na-2H]- 308.983916 164.2
[M]+ 288.00870142 161.2
[M]- 288.00979858 161.2
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