CID 6447918

3-(3-(((4-(bromophenyl)thio)methyl)-5-ethoxy-4-hydroxyphenyl)phenyl)-2-cyano-2-propenamide

Structural Information

Molecular Formula
C19H17BrN2O3S
SMILES
CCOC1=CC(=CC(=C1O)CSC2=CC=C(C=C2)Br)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C19H17BrN2O3S/c1-2-25-17-9-12(7-13(10-21)19(22)24)8-14(18(17)23)11-26-16-5-3-15(20)4-6-16/h3-9,23H,2,11H2,1H3,(H2,22,24)/b13-7+
InChIKey
ZQDXSHFHYOZDLU-NTUHNPAUSA-N
Compound name
(E)-3-[3-[(4-bromophenyl)sulfanylmethyl]-5-ethoxy-4-hydroxyphenyl]-2-cyanoprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.01434 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.02162 175.5
[M+Na]+ 455.00356 177.9
[M+NH4]+ 450.04816 175.7
[M+K]+ 470.97750 173.8
[M-H]- 431.00706 170.6
[M+Na-2H]- 452.98901 176.1
[M]+ 432.01379 172.9
[M]- 432.01489 172.9
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.