CID 458238

4-benzoyl-1-anthraquinonecarboxylic acid

Structural Information

Molecular Formula
C22H12O5
SMILES
C1=CC=C(C=C1)C(=O)C2=C3C(=C(C=C2)C(=O)O)C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C22H12O5/c23-19(12-6-2-1-3-7-12)15-10-11-16(22(26)27)18-17(15)20(24)13-8-4-5-9-14(13)21(18)25/h1-11H,(H,26,27)
InChIKey
SCEQSPYMYMTEMZ-UHFFFAOYSA-N
Compound name
4-benzoyl-9,10-dioxoanthracene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.06848 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.07576 178.8
[M+Na]+ 379.05770 187.1
[M-H]- 355.06120 186.2
[M+NH4]+ 374.10230 192.1
[M+K]+ 395.03164 182.1
[M+H-H2O]+ 339.06574 170.0
[M+HCOO]- 401.06668 196.1
[M+CH3COO]- 415.08233 215.1
[M+Na-2H]- 377.04315 181.8
[M]+ 356.06793 179.6
[M]- 356.06903 179.6
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.