CID 16728052

Chembl225681

Structural Information

Molecular Formula
C20H12O4
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C20H12O4/c21-16(10-17(22)20(23)24)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)19(13)18(11)12/h1-9H,10H2,(H,23,24)
InChIKey
ZXYDBRLYEJKZGT-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-pyren-1-ylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.07355 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08083 170.5
[M+Na]+ 339.06277 178.1
[M-H]- 315.06627 174.1
[M+NH4]+ 334.10737 187.0
[M+K]+ 355.03671 173.7
[M+H-H2O]+ 299.07081 162.7
[M+HCOO]- 361.07175 187.0
[M+CH3COO]- 375.08740 181.2
[M+Na-2H]- 337.04822 176.9
[M]+ 316.07300 174.9
[M]- 316.07410 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.