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

0
Patents

324.0634 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07068 169.9
[M+Na]+ 347.05262 178.5
[M-H]- 323.05612 175.8
[M+NH4]+ 342.09722 187.1
[M+K]+ 363.02656 174.6
[M+H-H2O]+ 307.06066 164.3
[M+HCOO]- 369.06160 188.8
[M+CH3COO]- 383.07725 202.8
[M+Na-2H]- 345.03807 171.3
[M]+ 324.06285 171.5
[M]- 324.06395 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