CID 5468272

Nsc667052

Structural Information

Molecular Formula
C17H22O4
SMILES
CCOC(=O)C(C/C(=C/C1=CC=CC=C1)/C)C(=O)OCC
InChI
InChI=1S/C17H22O4/c1-4-20-16(18)15(17(19)21-5-2)12-13(3)11-14-9-7-6-8-10-14/h6-11,15H,4-5,12H2,1-3H3/b13-11+
InChIKey
DBYRAFMPFKOGKT-ACCUITESSA-N
Compound name
diethyl 2-[(E)-2-methyl-3-phenylprop-2-enyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1518 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.15908 170.7
[M+Na]+ 313.14102 174.6
[M-H]- 289.14452 173.2
[M+NH4]+ 308.18562 185.8
[M+K]+ 329.11496 173.1
[M+H-H2O]+ 273.14906 163.5
[M+HCOO]- 335.15000 190.1
[M+CH3COO]- 349.16565 202.3
[M+Na-2H]- 311.12647 169.7
[M]+ 290.15125 174.4
[M]- 290.15235 174.4
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

No patent data available for this compound.