CID 274103

30468-06-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

332.06848 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.07576 173.1
[M+Na]+ 355.05770 183.1
[M-H]- 331.06120 180.7
[M+NH4]+ 350.10230 186.1
[M+K]+ 371.03164 179.1
[M+H-H2O]+ 315.06574 164.7
[M+HCOO]- 377.06668 190.9
[M+CH3COO]- 391.08233 184.5
[M+Na-2H]- 353.04315 179.3
[M]+ 332.06793 175.7
[M]- 332.06903 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