CID 4091813

Ethyl 5-(4-methoxyphenyl)-5-oxovalerate

Structural Information

Molecular Formula
C14H18O4
SMILES
CCOC(=O)CCCC(=O)C1=CC=C(C=C1)OC
InChI
InChI=1S/C14H18O4/c1-3-18-14(16)6-4-5-13(15)11-7-9-12(17-2)10-8-11/h7-10H,3-6H2,1-2H3
InChIKey
QQANPCGBZMJMRR-UHFFFAOYSA-N
Compound name
ethyl 5-(4-methoxyphenyl)-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

250.12051 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12779 157.2
[M+Na]+ 273.10973 168.1
[M+NH4]+ 268.15433 163.5
[M+K]+ 289.08367 162.6
[M-H]- 249.11323 157.5
[M+Na-2H]- 271.09518 161.7
[M]+ 250.11996 158.6
[M]- 250.12106 158.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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