CID 5271977

3-methylsulfanyl-5-phenyl-isothiazole-4-carboxamide

Structural Information

Molecular Formula
C11H10N2OS2
SMILES
CSC1=NSC(=C1C(=O)N)C2=CC=CC=C2
InChI
InChI=1S/C11H10N2OS2/c1-15-11-8(10(12)14)9(16-13-11)7-5-3-2-4-6-7/h2-6H,1H3,(H2,12,14)
InChIKey
DBOMCHOMCLQKBR-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-5-phenyl-1,2-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

250.02345 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.03073 152.0
[M+Na]+ 273.01267 161.7
[M-H]- 249.01617 157.6
[M+NH4]+ 268.05727 170.2
[M+K]+ 288.98661 156.1
[M+H-H2O]+ 233.02071 145.5
[M+HCOO]- 295.02165 165.9
[M+CH3COO]- 309.03730 164.3
[M+Na-2H]- 270.99812 151.1
[M]+ 250.02290 153.9
[M]- 250.02400 153.9
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.