CID 3055001

Benzoic acid, 3-(2,3-dihydro-2-hydroxy-1,3-dioxo-1h-inden-2-yl)-4,5-dihydroxy-

Structural Information

Molecular Formula
C16H10O7
SMILES
C1=CC=C2C(=C1)C(=O)C(C2=O)(C3=C(C(=CC(=C3)C(=O)O)O)O)O
InChI
InChI=1S/C16H10O7/c17-11-6-7(15(21)22)5-10(12(11)18)16(23)13(19)8-3-1-2-4-9(8)14(16)20/h1-6,17-18,23H,(H,21,22)
InChIKey
LKUVINARIVSHTE-UHFFFAOYSA-N
Compound name
3,4-dihydroxy-5-(2-hydroxy-1,3-dioxoinden-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.04266 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.049936 164.5
[M+Na]+ 337.031878 174.6
[M-H]- 313.035384 168.6
[M+NH4]+ 332.076483 181.4
[M+K]+ 353.005818 170.6
[M+H-H2O]+ 297.039920 159.9
[M+HCOO]- 359.040861 181.9
[M+CH3COO]- 373.056511 197.6
[M+Na-2H]- 335.017326 166.3
[M]+ 314.04211142 165.6
[M]- 314.04320858 165.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.