CID 6447933

2-cyano-3-(3,4-dihydroxy-5-((phenylthio)methyl)phenyl)-2-propenamide

Structural Information

Molecular Formula
C17H14N2O3S
SMILES
C1=CC=C(C=C1)SCC2=C(C(=CC(=C2)/C=C(\C#N)/C(=O)N)O)O
InChI
InChI=1S/C17H14N2O3S/c18-9-12(17(19)22)6-11-7-13(16(21)15(20)8-11)10-23-14-4-2-1-3-5-14/h1-8,20-21H,10H2,(H2,19,22)/b12-6+
InChIKey
BIMTVOGHGRSMBT-WUXMJOGZSA-N
Compound name
(E)-2-cyano-3-[3,4-dihydroxy-5-(phenylsulfanylmethyl)phenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.0725 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.07978 171.7
[M+Na]+ 349.06172 181.9
[M+NH4]+ 344.10632 174.5
[M+K]+ 365.03566 171.9
[M-H]- 325.06522 166.8
[M+Na-2H]- 347.04717 174.4
[M]+ 326.07195 171.1
[M]- 326.07305 171.1
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.