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

739
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 127.5
[M+Na]+ 146.00349 139.2
[M-H]- 122.00699 132.1
[M+NH4]+ 141.04809 150.1
[M+K]+ 161.97743 136.6
[M+H-H2O]+ 106.01153 116.1
[M+HCOO]- 168.01247 145.1
[M+CH3COO]- 182.02812 181.4
[M+Na-2H]- 143.98894 131.2
[M]+ 123.01372 124.5
[M]- 123.01482 124.5
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