CID 5271982

Methyl 5-phenyl-3-propylsulfanyl-isothiazole-4-carboxylate

Structural Information

Molecular Formula
C14H15NO2S2
SMILES
CCCSC1=NSC(=C1C(=O)OC)C2=CC=CC=C2
InChI
InChI=1S/C14H15NO2S2/c1-3-9-18-13-11(14(16)17-2)12(19-15-13)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3
InChIKey
VBFYLYIXZUQHGP-UHFFFAOYSA-N
Compound name
methyl 5-phenyl-3-propylsulfanyl-1,2-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.0544 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.06168 164.8
[M+Na]+ 316.04362 173.9
[M-H]- 292.04712 170.6
[M+NH4]+ 311.08822 181.9
[M+K]+ 332.01756 169.0
[M+H-H2O]+ 276.05166 158.1
[M+HCOO]- 338.05260 177.8
[M+CH3COO]- 352.06825 198.4
[M+Na-2H]- 314.02907 162.9
[M]+ 293.05385 170.7
[M]- 293.05495 170.7
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.