CID 3074058

4-isothiazolecarboxamide, 3-methyl-n-(4-(methylthio)phenyl)-5-((1-oxopropyl)amino)-

Structural Information

Molecular Formula
C15H17N3O2S2
SMILES
CCC(=O)NC1=C(C(=NS1)C)C(=O)NC2=CC=C(C=C2)SC
InChI
InChI=1S/C15H17N3O2S2/c1-4-12(19)17-15-13(9(2)18-22-15)14(20)16-10-5-7-11(21-3)8-6-10/h5-8H,4H2,1-3H3,(H,16,20)(H,17,19)
InChIKey
GVTCSRMUYILUFK-UHFFFAOYSA-N
Compound name
3-methyl-N-(4-methylsulfanylphenyl)-5-(propanoylamino)-1,2-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.07623 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.08351 175.9
[M+Na]+ 358.06545 183.2
[M-H]- 334.06895 181.4
[M+NH4]+ 353.11005 190.5
[M+K]+ 374.03939 177.4
[M+H-H2O]+ 318.07349 168.4
[M+HCOO]- 380.07443 189.2
[M+CH3COO]- 394.09008 211.7
[M+Na-2H]- 356.05090 173.8
[M]+ 335.07568 179.6
[M]- 335.07678 179.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.