CID 94751

Diethyl benzylidenemalonate

Structural Information

Molecular Formula
C14H16O4
SMILES
CCOC(=O)C(=CC1=CC=CC=C1)C(=O)OCC
InChI
InChI=1S/C14H16O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3
InChIKey
VUWPIBNKJSEYIN-UHFFFAOYSA-N
Compound name
diethyl 2-benzylidenepropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

803
Patents

248.10486 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11214 156.8
[M+Na]+ 271.09408 162.2
[M-H]- 247.09758 159.8
[M+NH4]+ 266.13868 173.7
[M+K]+ 287.06802 160.9
[M+H-H2O]+ 231.10212 150.1
[M+HCOO]- 293.10306 178.3
[M+CH3COO]- 307.11871 192.4
[M+Na-2H]- 269.07953 158.7
[M]+ 248.10431 160.1
[M]- 248.10541 160.1
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