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

148
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 138.0
[M+Na]+ 182.00349 152.2
[M-H]- 158.00699 143.6
[M+NH4]+ 177.04809 160.7
[M+K]+ 197.97743 146.8
[M+H-H2O]+ 142.01153 126.8
[M+HCOO]- 204.01247 156.1
[M+CH3COO]- 218.02812 151.9
[M+Na-2H]- 179.98894 143.1
[M]+ 159.01372 136.6
[M]- 159.01482 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