CID 5271978

4-isothiazolecarboxamide, 5-phenyl-3-(propylthio)-

Structural Information

Molecular Formula
C13H14N2OS2
SMILES
CCCSC1=NSC(=C1C(=O)N)C2=CC=CC=C2
InChI
InChI=1S/C13H14N2OS2/c1-2-8-17-13-10(12(14)16)11(18-15-13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,16)
InChIKey
HIPOJIKYTCMSPD-UHFFFAOYSA-N
Compound name
5-phenyl-3-propylsulfanyl-1,2-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

278.05475 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.06203 160.3
[M+Na]+ 301.04397 169.1
[M-H]- 277.04747 165.5
[M+NH4]+ 296.08857 177.4
[M+K]+ 317.01791 163.1
[M+H-H2O]+ 261.05201 153.5
[M+HCOO]- 323.05295 173.6
[M+CH3COO]- 337.06860 198.3
[M+Na-2H]- 299.02942 158.6
[M]+ 278.05420 162.9
[M]- 278.05530 162.9
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.