CID 112460

2-propenoic acid, 3-(4-cyanophenyl)-, 4-pentylphenyl ester

Structural Information

Molecular Formula
C21H21NO2
SMILES
CCCCCC1=CC=C(C=C1)OC(=O)C=CC2=CC=C(C=C2)C#N
InChI
InChI=1S/C21H21NO2/c1-2-3-4-5-17-10-13-20(14-11-17)24-21(23)15-12-18-6-8-19(16-22)9-7-18/h6-15H,2-5H2,1H3
InChIKey
ZPALCVHFGUSKFL-UHFFFAOYSA-N
Compound name
(4-pentylphenyl) 3-(4-cyanophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.15723 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.16451 181.1
[M+Na]+ 342.14645 189.5
[M-H]- 318.14995 185.8
[M+NH4]+ 337.19105 193.7
[M+K]+ 358.12039 182.4
[M+H-H2O]+ 302.15449 166.3
[M+HCOO]- 364.15543 199.3
[M+CH3COO]- 378.17108 217.7
[M+Na-2H]- 340.13190 182.1
[M]+ 319.15668 178.4
[M]- 319.15778 178.4
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.