CID 3054052

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

Structural Information

Molecular Formula
C18H12O6
SMILES
C1=CC=C2C(=C1)C(=O)C(C2=O)(CC(=O)C3=CC=C(C=C3)C(=O)O)O
InChI
InChI=1S/C18H12O6/c19-14(10-5-7-11(8-6-10)17(22)23)9-18(24)15(20)12-3-1-2-4-13(12)16(18)21/h1-8,24H,9H2,(H,22,23)
InChIKey
MQPFXKJTQVRYIX-UHFFFAOYSA-N
Compound name
4-[2-(2-hydroxy-1,3-dioxoinden-2-yl)acetyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

324.0634 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.070676 169.9
[M+Na]+ 347.052618 178.5
[M-H]- 323.056124 175.8
[M+NH4]+ 342.097223 187.1
[M+K]+ 363.026558 174.6
[M+H-H2O]+ 307.060660 164.3
[M+HCOO]- 369.061601 188.8
[M+CH3COO]- 383.077251 202.8
[M+Na-2H]- 345.038066 171.3
[M]+ 324.06285142 171.5
[M]- 324.06394858 171.5
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

patents stripe