CID 86057155

Dtxsid901236265

Structural Information

Molecular Formula
C22H14O6
SMILES
C1=CC=C(C(=C1)C(=O)C2=CC=C(C=C2)C(=O)C3=CC=CC=C3C(=O)O)C(=O)O
InChI
InChI=1S/C22H14O6/c23-19(15-5-1-3-7-17(15)21(25)26)13-9-11-14(12-10-13)20(24)16-6-2-4-8-18(16)22(27)28/h1-12H,(H,25,26)(H,27,28)
InChIKey
STMWPTHHJCQUKT-UHFFFAOYSA-N
Compound name
2-[4-(2-carboxybenzoyl)benzoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.07904 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.08632 183.6
[M+Na]+ 397.06826 188.6
[M-H]- 373.07176 190.7
[M+NH4]+ 392.11286 192.6
[M+K]+ 413.04220 185.1
[M+H-H2O]+ 357.07630 174.5
[M+HCOO]- 419.07724 201.2
[M+CH3COO]- 433.09289 214.2
[M+Na-2H]- 395.05371 182.5
[M]+ 374.07849 183.4
[M]- 374.07959 183.4
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.