CID 6447934

Chembl483233

Structural Information

Molecular Formula
C19H18N2O4S
SMILES
CCOC1=CC(=CC(=C1O)CSC2=CC=C(C=C2)O)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C19H18N2O4S/c1-2-25-17-9-12(7-13(10-20)19(21)24)8-14(18(17)23)11-26-16-5-3-15(22)4-6-16/h3-9,22-23H,2,11H2,1H3,(H2,21,24)/b13-7+
InChIKey
YMONKAACCNVIKX-NTUHNPAUSA-N
Compound name
(E)-2-cyano-3-[3-ethoxy-4-hydroxy-5-[(4-hydroxyphenyl)sulfanylmethyl]phenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.09872 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.10600 195.4
[M+Na]+ 393.08794 203.2
[M-H]- 369.09144 198.2
[M+NH4]+ 388.13254 204.9
[M+K]+ 409.06188 197.3
[M+H-H2O]+ 353.09598 181.4
[M+HCOO]- 415.09692 206.1
[M+CH3COO]- 429.11257 223.0
[M+Na-2H]- 391.07339 191.5
[M]+ 370.09817 191.8
[M]- 370.09927 191.8
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.