CID 4000219

2-oxo-2-(2-thienyl)ethyl thiocyanate

Structural Information

Molecular Formula
C7H5NOS2
SMILES
C1=CSC(=C1)C(=O)CSC#N
InChI
InChI=1S/C7H5NOS2/c8-5-10-4-6(9)7-2-1-3-11-7/h1-3H,4H2
InChIKey
IUIZVMMQXBXFLR-UHFFFAOYSA-N
Compound name
(2-oxo-2-thiophen-2-ylethyl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

182.98126 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.98854 129.0
[M+Na]+ 205.97048 138.6
[M+NH4]+ 201.01508 134.8
[M+K]+ 221.94442 128.8
[M-H]- 181.97398 123.7
[M+Na-2H]- 203.95593 131.5
[M]+ 182.98071 128.8
[M]- 182.98181 128.8
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