CID 21816575

Benzo[b]thiophene-4-carbonitrile

Structural Information

Molecular Formula
C9H5NS
SMILES
C1=CC(=C2C=CSC2=C1)C#N
InChI
InChI=1S/C9H5NS/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-5H
InChIKey
DQENDUJNYUIWCJ-UHFFFAOYSA-N
Compound name
1-benzothiophene-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

143
Patents

159.01427 Da
Monoisotopic Mass

2.7
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

No literature data available for this compound.

Patent stripe

patents stripe