CID 766948

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide

Structural Information

Molecular Formula
C16H13FN2OS
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC=C3F)C#N
InChI
InChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)
InChIKey
YVYPYORTKAIUGJ-UHFFFAOYSA-N
Compound name
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

54
Patents

300.07327 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08055 174.3
[M+Na]+ 323.06249 184.8
[M-H]- 299.06599 179.6
[M+NH4]+ 318.10709 190.8
[M+K]+ 339.03643 177.0
[M+H-H2O]+ 283.07053 160.7
[M+HCOO]- 345.07147 186.9
[M+CH3COO]- 359.08712 183.8
[M+Na-2H]- 321.04794 173.6
[M]+ 300.07272 167.9
[M]- 300.07382 167.9
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