CID 3854921

Ethyl 2-(2-chloro-2-phenylacetamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Structural Information

Molecular Formula
C20H22ClNO3S
SMILES
CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)C(C3=CC=CC=C3)Cl
InChI
InChI=1S/C20H22ClNO3S/c1-3-25-20(24)16-14-10-9-12(2)11-15(14)26-19(16)22-18(23)17(21)13-7-5-4-6-8-13/h4-8,12,17H,3,9-11H2,1-2H3,(H,22,23)
InChIKey
RWMLPPCAXGMLNT-UHFFFAOYSA-N
Compound name
ethyl 2-[(2-chloro-2-phenylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.1009 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.10818 192.3
[M+Na]+ 414.09012 197.7
[M-H]- 390.09362 199.3
[M+NH4]+ 409.13472 207.6
[M+K]+ 430.06406 192.4
[M+H-H2O]+ 374.09816 186.4
[M+HCOO]- 436.09910 201.8
[M+CH3COO]- 450.11475 219.5
[M+Na-2H]- 412.07557 188.6
[M]+ 391.10035 196.5
[M]- 391.10145 196.5
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.