CID 483764

Chembl148241

Structural Information

Molecular Formula
C19H18O5
SMILES
CCOC1=C(C=C(C=C1)CC2=CC=CC=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C19H18O5/c1-2-24-18-9-8-14(10-13-6-4-3-5-7-13)11-15(18)16(20)12-17(21)19(22)23/h3-9,11H,2,10,12H2,1H3,(H,22,23)
InChIKey
OGLHHDXOFIKETQ-UHFFFAOYSA-N
Compound name
4-(5-benzyl-2-ethoxyphenyl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

326.11542 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12270 174.7
[M+Na]+ 349.10464 180.0
[M-H]- 325.10814 179.7
[M+NH4]+ 344.14924 187.3
[M+K]+ 365.07858 177.0
[M+H-H2O]+ 309.11268 166.6
[M+HCOO]- 371.11362 194.4
[M+CH3COO]- 385.12927 207.3
[M+Na-2H]- 347.09009 174.8
[M]+ 326.11487 177.6
[M]- 326.11597 177.6
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

patents stripe