CID 360404

Refchem:1097560

Structural Information

Molecular Formula
C19H12O8S
SMILES
C1=CC=C(C(=C1)C2=C3C=CC(=O)C(=C3OC4=C2C=CC(=C4O)O)O)S(=O)(=O)O
InChI
InChI=1S/C19H12O8S/c20-12-7-5-10-15(9-3-1-2-4-14(9)28(24,25)26)11-6-8-13(21)17(23)19(11)27-18(10)16(12)22/h1-8,20,22-23H,(H,24,25,26)
InChIKey
JTZKNOUMMWIARI-UHFFFAOYSA-N
Compound name
2-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

32
Patents

400.0253 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.03258 185.0
[M+Na]+ 423.01452 195.5
[M-H]- 399.01802 190.4
[M+NH4]+ 418.05912 194.5
[M+K]+ 438.98846 192.0
[M+H-H2O]+ 383.02256 178.0
[M+HCOO]- 445.02350 195.4
[M+CH3COO]- 459.03915 213.3
[M+Na-2H]- 420.99997 191.4
[M]+ 400.02475 190.9
[M]- 400.02585 190.9
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