CID 3329123

2-benzyl-2-methyl-malonic acid diethyl ester

Structural Information

Molecular Formula
C15H20O4
SMILES
CCOC(=O)C(C)(CC1=CC=CC=C1)C(=O)OCC
InChI
InChI=1S/C15H20O4/c1-4-18-13(16)15(3,14(17)19-5-2)11-12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3
InChIKey
XVKFESUTLASBKM-UHFFFAOYSA-N
Compound name
diethyl 2-benzyl-2-methylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

264.13617 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 161.9
[M+Na]+ 287.12539 167.2
[M-H]- 263.12889 164.9
[M+NH4]+ 282.16999 178.4
[M+K]+ 303.09933 166.3
[M+H-H2O]+ 247.13343 155.5
[M+HCOO]- 309.13437 182.3
[M+CH3COO]- 323.15002 196.4
[M+Na-2H]- 285.11084 165.4
[M]+ 264.13562 166.5
[M]- 264.13672 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

No literature data available for this compound.

Patent stripe

patents stripe