CID 5271970

3-(2-hydroxyethylsulfanyl)-5-phenyl-isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C12H10N2OS2
SMILES
C1=CC=C(C=C1)C2=C(C(=NS2)SCCO)C#N
InChI
InChI=1S/C12H10N2OS2/c13-8-10-11(9-4-2-1-3-5-9)17-14-12(10)16-7-6-15/h1-5,15H,6-7H2
InChIKey
VTMLELQJTWZSTL-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethylsulfanyl)-5-phenyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.02347 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.03075 163.1
[M+Na]+ 285.01269 175.2
[M-H]- 261.01619 167.5
[M+NH4]+ 280.05729 179.2
[M+K]+ 300.98663 169.2
[M+H-H2O]+ 245.02073 150.4
[M+HCOO]- 307.02167 172.9
[M+CH3COO]- 321.03732 173.6
[M+Na-2H]- 282.99814 162.4
[M]+ 262.02292 161.2
[M]- 262.02402 161.2
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

No patent data available for this compound.