CID 12242177

Ethyl 4-(4-benzyloxyphenyl)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C19H18O5
SMILES
CCOC(=O)C(=O)CC(=O)C1=CC=C(C=C1)OCC2=CC=CC=C2
InChI
InChI=1S/C19H18O5/c1-2-23-19(22)18(21)12-17(20)15-8-10-16(11-9-15)24-13-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
InChIKey
BTUJZIGPAGODTR-UHFFFAOYSA-N
Compound name
ethyl 2,4-dioxo-4-(4-phenylmethoxyphenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

326.11542 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12270 175.4
[M+Na]+ 349.10464 180.3
[M-H]- 325.10814 181.4
[M+NH4]+ 344.14924 188.4
[M+K]+ 365.07858 178.1
[M+H-H2O]+ 309.11268 166.8
[M+HCOO]- 371.11362 196.7
[M+CH3COO]- 385.12927 207.8
[M+Na-2H]- 347.09009 176.6
[M]+ 326.11487 179.7
[M]- 326.11597 179.7
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

patents stripe