CID 66450

Diethyl 2-ethyl-2-phenylmalonate

Structural Information

Molecular Formula
C15H20O4
SMILES
CCC(C1=CC=CC=C1)(C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C15H20O4/c1-4-15(13(16)18-5-2,14(17)19-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
InChIKey
PKRVDBARWFJWEB-UHFFFAOYSA-N
Compound name
diethyl 2-ethyl-2-phenylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

264.13617 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.143446 161.9
[M+Na]+ 287.125388 167.2
[M-H]- 263.128894 164.9
[M+NH4]+ 282.169993 178.4
[M+K]+ 303.099328 166.3
[M+H-H2O]+ 247.133430 155.5
[M+HCOO]- 309.134371 182.3
[M+CH3COO]- 323.150021 196.4
[M+Na-2H]- 285.110836 165.4
[M]+ 264.13562142 166.5
[M]- 264.13671858 166.5
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