CID 1098719

76981-77-6

Structural Information

Molecular Formula
C20H21NO3S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C20H21NO3S/c1-2-24-20(23)18-15-10-6-7-11-16(15)25-19(18)21-17(22)13-12-14-8-4-3-5-9-14/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3,(H,21,22)/b13-12+
InChIKey
DMKUTXFEEPCGCJ-OUKQBFOZSA-N
Compound name
ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

355.1242 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.13148 183.7
[M+Na]+ 378.11342 193.3
[M+NH4]+ 373.15802 191.2
[M+K]+ 394.08736 186.1
[M-H]- 354.11692 187.2
[M+Na-2H]- 376.09887 188.2
[M]+ 355.12365 186.2
[M]- 355.12475 186.2
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.