CID 5468795

Nsc676489

Structural Information

Molecular Formula
C18H16N2O5
SMILES
C1=CC(=C(C=C1CCNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N)O)O
InChI
InChI=1S/C18H16N2O5/c19-10-13(7-12-2-4-15(22)17(24)9-12)18(25)20-6-5-11-1-3-14(21)16(23)8-11/h1-4,7-9,21-24H,5-6H2,(H,20,25)/b13-7+
InChIKey
XCXFIFNBXPPBJR-NTUHNPAUSA-N
Compound name
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dihydroxyphenyl)ethyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.10593 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.11321 186.2
[M+Na]+ 363.09515 193.7
[M-H]- 339.09865 187.0
[M+NH4]+ 358.13975 195.2
[M+K]+ 379.06909 188.1
[M+H-H2O]+ 323.10319 172.5
[M+HCOO]- 385.10413 200.2
[M+CH3COO]- 399.11978 215.3
[M+Na-2H]- 361.08060 184.6
[M]+ 340.10538 179.1
[M]- 340.10648 179.1
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

No patent data available for this compound.