CID 510762

Bdbm50174502

Structural Information

Molecular Formula
C21H16O5
SMILES
C1=CC=C2C(=C1)C=CC=C2COC3=CC=CC(=C3)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C21H16O5/c22-19(12-20(23)21(24)25)15-7-4-9-17(11-15)26-13-16-8-3-6-14-5-1-2-10-18(14)16/h1-11H,12-13H2,(H,24,25)
InChIKey
RBEKMOYLMDOXBZ-UHFFFAOYSA-N
Compound name
4-[3-(naphthalen-1-ylmethoxy)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.09976 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.10704 179.5
[M+Na]+ 371.08898 185.0
[M-H]- 347.09248 185.3
[M+NH4]+ 366.13358 191.8
[M+K]+ 387.06292 181.2
[M+H-H2O]+ 331.09702 170.8
[M+HCOO]- 393.09796 198.1
[M+CH3COO]- 407.11361 211.3
[M+Na-2H]- 369.07443 181.8
[M]+ 348.09921 181.7
[M]- 348.10031 181.7
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.