CID 5328775

Ag 556

Structural Information

Molecular Formula
C20H20N2O3
SMILES
C1=CC=C(C=C1)CCCCNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N
InChI
InChI=1S/C20H20N2O3/c21-14-17(12-16-9-10-18(23)19(24)13-16)20(25)22-11-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,23-24H,4-5,8,11H2,(H,22,25)/b17-12+
InChIKey
GWCNJMUSWLTSCW-SFQUDFHCSA-N
Compound name
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

40
References

1938
Patents

336.1474 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.15468 187.6
[M+Na]+ 359.13662 194.0
[M-H]- 335.14012 189.8
[M+NH4]+ 354.18122 197.7
[M+K]+ 375.11056 187.3
[M+H-H2O]+ 319.14466 173.0
[M+HCOO]- 381.14560 203.4
[M+CH3COO]- 395.16125 218.0
[M+Na-2H]- 357.12207 187.2
[M]+ 336.14685 181.1
[M]- 336.14795 181.1
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