CID 2854071

76981-75-4

Structural Information

Molecular Formula
C20H23NO3S
SMILES
CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)CC3=CC=CC=C3
InChI
InChI=1S/C20H23NO3S/c1-3-24-20(23)18-15-10-9-13(2)11-16(15)25-19(18)21-17(22)12-14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3,(H,21,22)
InChIKey
SMVVWGMRLUECQX-UHFFFAOYSA-N
Compound name
ethyl 6-methyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.13986 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.14714 185.6
[M+Na]+ 380.12908 190.6
[M-H]- 356.13258 192.5
[M+NH4]+ 375.17368 201.4
[M+K]+ 396.10302 186.3
[M+H-H2O]+ 340.13712 178.6
[M+HCOO]- 402.13806 200.6
[M+CH3COO]- 416.15371 215.1
[M+Na-2H]- 378.11453 183.3
[M]+ 357.13931 188.1
[M]- 357.14041 188.1
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.