CID 66514

Diethyl phenylmalonate

Structural Information

Molecular Formula
C13H16O4
SMILES
CCOC(=O)C(C1=CC=CC=C1)C(=O)OCC
InChI
InChI=1S/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKey
FGYDHYCFHBSNPE-UHFFFAOYSA-N
Compound name
diethyl 2-phenylpropanedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

1863
Patents

236.10486 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 153.4
[M+Na]+ 259.09408 158.9
[M-H]- 235.09758 156.5
[M+NH4]+ 254.13868 170.8
[M+K]+ 275.06802 158.4
[M+H-H2O]+ 219.10212 146.8
[M+HCOO]- 281.10306 175.0
[M+CH3COO]- 295.11871 190.9
[M+Na-2H]- 257.07953 155.8
[M]+ 236.10431 157.1
[M]- 236.10541 157.1
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