CID 5271979

3-methylsulfanyl-5-phenyl-isothiazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H9NO2S2
SMILES
CSC1=NSC(=C1C(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C11H9NO2S2/c1-15-10-8(11(13)14)9(16-12-10)7-5-3-2-4-6-7/h2-6H,1H3,(H,13,14)
InChIKey
IHECGDPHLSQKDH-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-5-phenyl-1,2-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

251.00748 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.01476 151.6
[M+Na]+ 273.99670 161.6
[M-H]- 250.00020 156.6
[M+NH4]+ 269.04130 169.7
[M+K]+ 289.97064 156.4
[M+H-H2O]+ 234.00474 145.8
[M+HCOO]- 296.00568 164.1
[M+CH3COO]- 310.02133 187.8
[M+Na-2H]- 271.98215 150.8
[M]+ 251.00693 154.9
[M]- 251.00803 154.9
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.