CID 684674

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide

Structural Information

Molecular Formula
C17H16N2OS
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)CC3=CC=CC=C3)C#N
InChI
InChI=1S/C17H16N2OS/c18-11-14-13-8-4-5-9-15(13)21-17(14)19-16(20)10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-10H2,(H,19,20)
InChIKey
XAECXGNGYGUEJS-UHFFFAOYSA-N
Compound name
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

7
Patents

296.09833 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10561 177.4
[M+Na]+ 319.08755 186.9
[M-H]- 295.09105 183.5
[M+NH4]+ 314.13215 193.9
[M+K]+ 335.06149 179.0
[M+H-H2O]+ 279.09559 164.3
[M+HCOO]- 341.09653 190.6
[M+CH3COO]- 355.11218 186.7
[M+Na-2H]- 317.07300 177.3
[M]+ 296.09778 171.9
[M]- 296.09888 171.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe