CID 72880

2-thiopheneacetonitrile

Structural Information

Molecular Formula
C6H5NS
SMILES
C1=CSC(=C1)CC#N
InChI
InChI=1S/C6H5NS/c7-4-3-6-2-1-5-8-6/h1-2,5H,3H2
InChIKey
CLSHQIDDCJTHAJ-UHFFFAOYSA-N
Compound name
2-thiophen-2-ylacetonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1297
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.