CID 5271981

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

Structural Information

Molecular Formula
C12H11NO2S2
SMILES
COC(=O)C1=C(SN=C1SC)C2=CC=CC=C2
InChI
InChI=1S/C12H11NO2S2/c1-15-12(14)9-10(17-13-11(9)16-2)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKey
IJHCAAWLIUBXHL-UHFFFAOYSA-N
Compound name
methyl 3-methylsulfanyl-5-phenyl-1,2-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

265.02313 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.03041 156.3
[M+Na]+ 288.01235 166.4
[M-H]- 264.01585 162.5
[M+NH4]+ 283.05695 174.6
[M+K]+ 303.98629 161.9
[M+H-H2O]+ 248.02039 150.0
[M+HCOO]- 310.02133 170.0
[M+CH3COO]- 324.03698 192.6
[M+Na-2H]- 285.99780 155.3
[M]+ 265.02258 161.6
[M]- 265.02368 161.6
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.