CID 5468836

Nsc677221

Structural Information

Molecular Formula
C17H14N2O5
SMILES
COC1=C(C=C(C=C1)NC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N)O
InChI
InChI=1S/C17H14N2O5/c1-24-16-5-3-12(8-15(16)22)19-17(23)11(9-18)6-10-2-4-13(20)14(21)7-10/h2-8,20-22H,1H3,(H,19,23)/b11-6+
InChIKey
JVCBKAITFDNGGO-IZZDOVSWSA-N
Compound name
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.09027 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.09755 181.2
[M+Na]+ 349.07949 189.4
[M-H]- 325.08299 183.3
[M+NH4]+ 344.12409 191.3
[M+K]+ 365.05343 184.7
[M+H-H2O]+ 309.08753 167.4
[M+HCOO]- 371.08847 196.8
[M+CH3COO]- 385.10412 214.5
[M+Na-2H]- 347.06494 180.5
[M]+ 326.08972 175.4
[M]- 326.09082 175.4
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.