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]+ 306.14885 177.2
[M+Na]+ 328.13079 186.0
[M-H]- 304.13429 182.0
[M+NH4]+ 323.17539 190.3
[M+K]+ 344.10473 179.1
[M+H-H2O]+ 288.13883 162.6
[M+HCOO]- 350.13977 195.7
[M+CH3COO]- 364.15542 215.1
[M+Na-2H]- 326.11624 178.6
[M]+ 305.14102 174.1
[M]- 305.14212 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.