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

41
Patents

326.11542 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.122696 175.4
[M+Na]+ 349.104638 180.3
[M-H]- 325.108144 181.4
[M+NH4]+ 344.149243 188.4
[M+K]+ 365.078578 178.1
[M+H-H2O]+ 309.112680 166.8
[M+HCOO]- 371.113621 196.7
[M+CH3COO]- 385.129271 207.8
[M+Na-2H]- 347.090086 176.6
[M]+ 326.11487142 179.7
[M]- 326.11596858 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