CID 5274982

2-benzo[b]thiophen-3-yl-3-pyridin-4-yl-acrylonitrile

Structural Information

Molecular Formula
C16H10N2S
SMILES
C1=CC=C2C(=C1)C(=CS2)/C(=C\C3=CC=NC=C3)/C#N
InChI
InChI=1S/C16H10N2S/c17-10-13(9-12-5-7-18-8-6-12)15-11-19-16-4-2-1-3-14(15)16/h1-9,11H/b13-9-
InChIKey
IWQPSCNFGMEEFM-LCYFTJDESA-N
Compound name
(E)-2-(1-benzothiophen-3-yl)-3-pyridin-4-ylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.05646 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.06374 169.5
[M+Na]+ 285.04568 182.2
[M-H]- 261.04918 175.0
[M+NH4]+ 280.09028 186.3
[M+K]+ 301.01962 173.6
[M+H-H2O]+ 245.05372 155.5
[M+HCOO]- 307.05466 184.5
[M+CH3COO]- 321.07031 180.2
[M+Na-2H]- 283.03113 171.7
[M]+ 262.05591 166.7
[M]- 262.05701 166.7
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

No patent data available for this compound.