CID 81119

6628-68-8

Structural Information

Molecular Formula
C15H20O4
SMILES
CCOC(=O)C(CCC1=CC=CC=C1)C(=O)OCC
InChI
InChI=1S/C15H20O4/c1-3-18-14(16)13(15(17)19-4-2)11-10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
InChIKey
LMFLGETWXFOVMQ-UHFFFAOYSA-N
Compound name
diethyl 2-(2-phenylethyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

219
Patents

264.13617 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.143446 162.9
[M+Na]+ 287.125388 167.5
[M-H]- 263.128894 165.6
[M+NH4]+ 282.169993 179.1
[M+K]+ 303.099328 166.5
[M+H-H2O]+ 247.133430 155.8
[M+HCOO]- 309.134371 183.8
[M+CH3COO]- 323.150021 196.9
[M+Na-2H]- 285.110836 164.1
[M]+ 264.13562142 167.3
[M]- 264.13671858 167.3
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