CID 6447928

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

Structural Information

Molecular Formula
C19H17ClN2O3S
SMILES
CCOC1=CC(=CC(=C1O)CSC2=CC=C(C=C2)Cl)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C19H17ClN2O3S/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
IJSVUBFJKWBQOJ-NTUHNPAUSA-N
Compound name
(E)-3-[3-[(4-chlorophenyl)sulfanylmethyl]-5-ethoxy-4-hydroxyphenyl]-2-cyanoprop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.06485 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.07213 196.7
[M+Na]+ 411.05407 206.2
[M-H]- 387.05757 201.1
[M+NH4]+ 406.09867 207.4
[M+K]+ 427.02801 198.6
[M+H-H2O]+ 371.06211 183.9
[M+HCOO]- 433.06305 204.8
[M+CH3COO]- 447.07870 226.1
[M+Na-2H]- 409.03952 193.0
[M]+ 388.06430 195.8
[M]- 388.06540 195.8
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.