CID 76150

Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate

Structural Information

Molecular Formula
C12H14O4
SMILES
CCOC(=O)CC(=O)C1=CC=C(C=C1)OC
InChI
InChI=1S/C12H14O4/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9/h4-7H,3,8H2,1-2H3
InChIKey
KRAHENMBSVAAHD-UHFFFAOYSA-N
Compound name
ethyl 3-(4-methoxyphenyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

615
Patents

222.0892 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 147.4
[M+Na]+ 245.078418 154.5
[M-H]- 221.081924 151.1
[M+NH4]+ 240.123023 165.7
[M+K]+ 261.052358 153.8
[M+H-H2O]+ 205.086460 141.1
[M+HCOO]- 267.087401 170.4
[M+CH3COO]- 281.103051 188.9
[M+Na-2H]- 243.063866 151.0
[M]+ 222.08865142 151.9
[M]- 222.08974858 151.9
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

patents stripe