CID 69090

Diethyl benzylmalonate

Structural Information

Molecular Formula
C14H18O4
SMILES
CCOC(=O)C(CC1=CC=CC=C1)C(=O)OCC
InChI
InChI=1S/C14H18O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKey
ICZLTZWATFXDLP-UHFFFAOYSA-N
Compound name
diethyl 2-benzylpropanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

762
Patents

250.12051 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12779 158.1
[M+Na]+ 273.10973 163.2
[M-H]- 249.11323 161.1
[M+NH4]+ 268.15433 174.9
[M+K]+ 289.08367 162.5
[M+H-H2O]+ 233.11777 151.3
[M+HCOO]- 295.11871 179.4
[M+CH3COO]- 309.13436 193.9
[M+Na-2H]- 271.09518 160.0
[M]+ 250.11996 162.2
[M]- 250.12106 162.2
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