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
2
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 185.3
[M+Na]+ 378.11342 189.9
[M-H]- 354.11692 191.9
[M+NH4]+ 373.15802 200.8
[M+K]+ 394.08736 184.9
[M+H-H2O]+ 338.12146 178.1
[M+HCOO]- 400.12240 200.5
[M+CH3COO]- 414.13805 212.5
[M+Na-2H]- 376.09887 183.6
[M]+ 355.12365 186.5
[M]- 355.12475 186.5
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.