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 190.4
[M+Na]+ 455.00356 201.6
[M-H]- 431.00706 195.3
[M+NH4]+ 450.04816 201.9
[M+K]+ 470.97750 187.2
[M+H-H2O]+ 415.01160 181.5
[M+HCOO]- 477.01254 202.5
[M+CH3COO]- 491.02819 229.4
[M+Na-2H]- 452.98901 188.7
[M]+ 432.01379 203.8
[M]- 432.01489 203.8
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.