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]+ 359.142376 183.1
[M+Na]+ 381.124318 186.7
[M-H]- 357.127824 189.6
[M+NH4]+ 376.168923 198.1
[M+K]+ 397.098258 182.6
[M+H-H2O]+ 341.132360 175.5
[M+HCOO]- 403.133301 199.4
[M+CH3COO]- 417.148951 216.1
[M+Na-2H]- 379.109766 182.9
[M]+ 358.13455142 184.1
[M]- 358.13564858 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.