CID 689737

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

Structural Information

Molecular Formula
C17H16N2O2S
SMILES
COC1=CC=CC=C1C(=O)NC2=C(C3=C(S2)CCCC3)C#N
InChI
InChI=1S/C17H16N2O2S/c1-21-14-8-4-2-7-12(14)16(20)19-17-13(10-18)11-6-3-5-9-15(11)22-17/h2,4,7-8H,3,5-6,9H2,1H3,(H,19,20)
InChIKey
JWEWISPZFGVKEZ-UHFFFAOYSA-N
Compound name
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

312.09326 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10054 180.1
[M+Na]+ 335.08248 190.0
[M-H]- 311.08598 186.5
[M+NH4]+ 330.12708 196.1
[M+K]+ 351.05642 182.9
[M+H-H2O]+ 295.09052 167.1
[M+HCOO]- 357.09146 193.4
[M+CH3COO]- 371.10711 189.5
[M+Na-2H]- 333.06793 179.6
[M]+ 312.09271 176.2
[M]- 312.09381 176.2
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

patents stripe