CID 3383

2-(6-hydroxy-3-oxo-3h-xanthen-9-yl)benzoic acid

Structural Information

Molecular Formula
C20H12O5
SMILES
C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O)C(=O)O
InChI
InChI=1S/C20H12O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,21H,(H,23,24)
InChIKey
YKGGGCXBWXHKIZ-UHFFFAOYSA-N
Compound name
2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

6437
References

16066
Patents

332.06848 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.075756 173.1
[M+Na]+ 355.057698 183.1
[M-H]- 331.061204 180.7
[M+NH4]+ 350.102303 186.1
[M+K]+ 371.031638 179.1
[M+H-H2O]+ 315.065740 164.7
[M+HCOO]- 377.066681 190.9
[M+CH3COO]- 391.082331 184.5
[M+Na-2H]- 353.043146 179.3
[M]+ 332.06793142 175.7
[M]- 332.06902858 175.7
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