CID 5328779

133550-30-8

Structural Information

Molecular Formula
C17H14N2O3
SMILES
C1=CC=C(C=C1)CNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N
InChI
InChI=1S/C17H14N2O3/c18-10-14(8-13-6-7-15(20)16(21)9-13)17(22)19-11-12-4-2-1-3-5-12/h1-9,20-21H,11H2,(H,19,22)/b14-8+
InChIKey
TUCIOBMMDDOEMM-RIYZIHGNSA-N
Compound name
(E)-N-benzyl-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

829
References

4026
Patents

294.10043 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.10771 176.1
[M+Na]+ 317.08965 183.8
[M-H]- 293.09315 178.8
[M+NH4]+ 312.13425 187.8
[M+K]+ 333.06359 177.7
[M+H-H2O]+ 277.09769 162.1
[M+HCOO]- 339.09863 192.8
[M+CH3COO]- 353.11428 210.0
[M+Na-2H]- 315.07510 177.0
[M]+ 294.09988 168.7
[M]- 294.10098 168.7
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