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 189.6
[M+Na]+ 392.12908 194.5
[M-H]- 368.13258 196.3
[M+NH4]+ 387.17368 204.8
[M+K]+ 408.10302 189.3
[M+H-H2O]+ 352.13712 182.4
[M+HCOO]- 414.13806 204.4
[M+CH3COO]- 428.15371 216.7
[M+Na-2H]- 390.11453 186.7
[M]+ 369.13931 191.5
[M]- 369.14041 191.5
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.