CID 23368326

76857-13-1

Structural Information

Molecular Formula
C6H6N2OS2
SMILES
CCSC1=C(C(=O)NS1)C#N
InChI
InChI=1S/C6H6N2OS2/c1-2-10-6-4(3-7)5(9)8-11-6/h2H2,1H3,(H,8,9)
InChIKey
PYCCMAOBHHCYPX-UHFFFAOYSA-N
Compound name
5-ethylsulfanyl-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

185.99216 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.99944 141.6
[M+Na]+ 208.98138 154.2
[M-H]- 184.98488 144.2
[M+NH4]+ 204.02598 160.6
[M+K]+ 224.95532 150.6
[M+H-H2O]+ 168.98942 130.0
[M+HCOO]- 230.99036 151.5
[M+CH3COO]- 245.00601 188.6
[M+Na-2H]- 206.96683 141.2
[M]+ 185.99161 139.4
[M]- 185.99271 139.4
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

patents stripe