CID 11435093

Benzo[b]thiophene-3-carbonitrile

Structural Information

Molecular Formula
C9H5NS
SMILES
C1=CC=C2C(=C1)C(=CS2)C#N
InChI
InChI=1S/C9H5NS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H
InChIKey
WBXHAYDGMCONLX-UHFFFAOYSA-N
Compound name
1-benzothiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

228
Patents

159.01427 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.02155 128.3
[M+Na]+ 182.00349 142.0
[M+NH4]+ 177.04809 135.7
[M+K]+ 197.97743 131.2
[M-H]- 158.00699 124.6
[M+Na-2H]- 179.98894 133.7
[M]+ 159.01372 129.0
[M]- 159.01482 129.0
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