CID 10086992

143633-91-4

Structural Information

Molecular Formula
C19H22O4
SMILES
CCOC(=O)C(CC=C)(CC#CC1=CC=CC=C1)C(=O)OCC
InChI
InChI=1S/C19H22O4/c1-4-14-19(17(20)22-5-2,18(21)23-6-3)15-10-13-16-11-8-7-9-12-16/h4,7-9,11-12H,1,5-6,14-15H2,2-3H3
InChIKey
ZSPBIVGRCZUELN-UHFFFAOYSA-N
Compound name
diethyl 2-(3-phenylprop-2-ynyl)-2-prop-2-enylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

314.1518 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15908 179.6
[M+Na]+ 337.14102 186.6
[M-H]- 313.14452 180.7
[M+NH4]+ 332.18562 192.3
[M+K]+ 353.11496 182.1
[M+H-H2O]+ 297.14906 166.8
[M+HCOO]- 359.15000 193.5
[M+CH3COO]- 373.16565 210.1
[M+Na-2H]- 335.12647 179.9
[M]+ 314.15125 178.1
[M]- 314.15235 178.1
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