CID 83730

3-thiopheneacetonitrile

Structural Information

Molecular Formula
C6H5NS
SMILES
C1=CSC=C1CC#N
InChI
InChI=1S/C6H5NS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1H2
InChIKey
GWZCLMWEJWPFFA-UHFFFAOYSA-N
Compound name
2-thiophen-3-ylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

689
Patents

123.01427 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.02155 120.3
[M+Na]+ 146.00349 131.6
[M+NH4]+ 141.04809 126.9
[M+K]+ 161.97743 122.1
[M-H]- 122.00699 115.5
[M+Na-2H]- 143.98894 124.5
[M]+ 123.01372 120.2
[M]- 123.01482 120.2
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