CID 1051876

503864-99-1

Structural Information

Molecular Formula
C19H22N2O3S
SMILES
CCNC(=O)C1=C(SC2=C1CCCC2)NC(=O)COC3=CC=CC=C3
InChI
InChI=1S/C19H22N2O3S/c1-2-20-18(23)17-14-10-6-7-11-15(14)25-19(17)21-16(22)12-24-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H,20,23)(H,21,22)
InChIKey
LCAVOHDIYJRUGN-UHFFFAOYSA-N
Compound name
N-ethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.1351 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.14238 183.1
[M+Na]+ 381.12432 186.7
[M-H]- 357.12782 189.6
[M+NH4]+ 376.16892 198.1
[M+K]+ 397.09826 182.6
[M+H-H2O]+ 341.13236 175.5
[M+HCOO]- 403.13330 199.4
[M+CH3COO]- 417.14895 216.1
[M+Na-2H]- 379.10977 182.9
[M]+ 358.13455 184.1
[M]- 358.13565 184.1
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.