CID 53951284

223261-32-3

Structural Information

Molecular Formula
C17H14O5
SMILES
CC1=C(C=CC2=C1OC3=C(C=CC=C3C2=O)CC(=O)O)CO
InChI
InChI=1S/C17H14O5/c1-9-11(8-18)5-6-13-15(21)12-4-2-3-10(7-14(19)20)17(12)22-16(9)13/h2-6,18H,7-8H2,1H3,(H,19,20)
InChIKey
JEPCGWROBIUIMK-UHFFFAOYSA-N
Compound name
2-[6-(hydroxymethyl)-5-methyl-9-oxoxanthen-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

298.08414 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09142 163.7
[M+Na]+ 321.07336 174.9
[M-H]- 297.07686 168.6
[M+NH4]+ 316.11796 179.0
[M+K]+ 337.04730 171.6
[M+H-H2O]+ 281.08140 156.9
[M+HCOO]- 343.08234 182.9
[M+CH3COO]- 357.09799 201.8
[M+Na-2H]- 319.05881 170.3
[M]+ 298.08359 169.5
[M]- 298.08469 169.5
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