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

6
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 169.5
[M+Na]+ 335.08248 180.2
[M+NH4]+ 330.12708 174.8
[M+K]+ 351.05642 170.0
[M-H]- 311.08598 166.4
[M+Na-2H]- 333.06793 172.6
[M]+ 312.09271 169.7
[M]- 312.09381 169.7
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