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
3
Annotation Hits

2
References

1298
Patents

123.01427 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.021546 127.5
[M+Na]+ 146.003488 139.2
[M-H]- 122.006994 132.1
[M+NH4]+ 141.048093 150.1
[M+K]+ 161.977428 136.6
[M+H-H2O]+ 106.011530 116.1
[M+HCOO]- 168.012471 145.1
[M+CH3COO]- 182.028121 181.4
[M+Na-2H]- 143.988936 131.2
[M]+ 123.01372142 124.5
[M]- 123.01481858 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