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]+ 313.100536 180.1
[M+Na]+ 335.082478 190.0
[M-H]- 311.085984 186.5
[M+NH4]+ 330.127083 196.1
[M+K]+ 351.056418 182.9
[M+H-H2O]+ 295.090520 167.1
[M+HCOO]- 357.091461 193.4
[M+CH3COO]- 371.107111 189.5
[M+Na-2H]- 333.067926 179.6
[M]+ 312.09271142 176.2
[M]- 312.09380858 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