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]+ 315.04994 164.5
[M+Na]+ 337.03188 174.6
[M-H]- 313.03538 168.6
[M+NH4]+ 332.07648 181.4
[M+K]+ 353.00582 170.6
[M+H-H2O]+ 297.03992 159.9
[M+HCOO]- 359.04086 181.9
[M+CH3COO]- 373.05651 197.6
[M+Na-2H]- 335.01733 166.3
[M]+ 314.04211 165.6
[M]- 314.04321 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.