CID 112459

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

Structural Information

Molecular Formula
C20H19NO2
SMILES
CCCCC1=CC=C(C=C1)OC(=O)C=CC2=CC=C(C=C2)C#N
InChI
InChI=1S/C20H19NO2/c1-2-3-4-16-9-12-19(13-10-16)23-20(22)14-11-17-5-7-18(15-21)8-6-17/h5-14H,2-4H2,1H3
InChIKey
OYKLNRSYVCUPKA-UHFFFAOYSA-N
Compound name
(4-butylphenyl) 3-(4-cyanophenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.14157 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.148846 177.2
[M+Na]+ 328.130788 186.0
[M-H]- 304.134294 182.0
[M+NH4]+ 323.175393 190.3
[M+K]+ 344.104728 179.1
[M+H-H2O]+ 288.138830 162.6
[M+HCOO]- 350.139771 195.7
[M+CH3COO]- 364.155421 215.1
[M+Na-2H]- 326.116236 178.6
[M]+ 305.14102142 174.1
[M]- 305.14211858 174.1
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.