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

150
Patents

159.01427 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.021546 138.0
[M+Na]+ 182.003488 152.2
[M-H]- 158.006994 143.6
[M+NH4]+ 177.048093 160.7
[M+K]+ 197.977428 146.8
[M+H-H2O]+ 142.011530 126.8
[M+HCOO]- 204.012471 156.1
[M+CH3COO]- 218.028121 151.9
[M+Na-2H]- 179.988936 143.1
[M]+ 159.01372142 136.6
[M]- 159.01481858 136.6
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