CID 2795452

1-benzothiophene-5-carbonitrile

Structural Information

Molecular Formula
C9H5NS
SMILES
C1=CC2=C(C=CS2)C=C1C#N
InChI
InChI=1S/C9H5NS/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5H
InChIKey
IPJUOWGTGHKFKN-UHFFFAOYSA-N
Compound name
1-benzothiophene-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

222
Patents

159.01427 Da
Monoisotopic Mass

2.8
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

literature stripe

Patent stripe

patents stripe