CID 3074057

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

Structural Information

Molecular Formula
C14H14ClN3O2S
SMILES
CCC(=O)NC1=C(C(=NS1)C)C(=O)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H14ClN3O2S/c1-3-11(19)17-14-12(8(2)18-21-14)13(20)16-10-6-4-9(15)5-7-10/h4-7H,3H2,1-2H3,(H,16,20)(H,17,19)
InChIKey
VCGKLXVHYFHMMN-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-3-methyl-5-(propanoylamino)-1,2-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.04953 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.056806 173.3
[M+Na]+ 346.038748 181.6
[M-H]- 322.042254 179.6
[M+NH4]+ 341.083353 189.1
[M+K]+ 362.012688 176.0
[M+H-H2O]+ 306.046790 166.4
[M+HCOO]- 368.047731 188.1
[M+CH3COO]- 382.063381 208.1
[M+Na-2H]- 344.024196 172.3
[M]+ 323.04898142 177.8
[M]- 323.05007858 177.8
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.