CID 6447517

Brn 5611574

Structural Information

Molecular Formula
C21H23NO3S
SMILES
CCOC(=O)C1=C(SC2=C1CC(CC2)C)NC(=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C21H23NO3S/c1-3-25-21(24)19-16-13-14(2)9-11-17(16)26-20(19)22-18(23)12-10-15-7-5-4-6-8-15/h4-8,10,12,14H,3,9,11,13H2,1-2H3,(H,22,23)/b12-10+
InChIKey
NVZIOBSWAGQLSX-ZRDIBKRKSA-N
Compound name
ethyl 5-methyl-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

0
References

0
Patents

369.13986 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.14714 188.2
[M+Na]+ 392.12908 197.9
[M+NH4]+ 387.17368 195.5
[M+K]+ 408.10302 190.7
[M-H]- 368.13258 191.7
[M+Na-2H]- 390.11453 192.2
[M]+ 369.13931 190.8
[M]- 369.14041 190.8
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.