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]+ 324.05681 173.3
[M+Na]+ 346.03875 181.6
[M-H]- 322.04225 179.6
[M+NH4]+ 341.08335 189.1
[M+K]+ 362.01269 176.0
[M+H-H2O]+ 306.04679 166.4
[M+HCOO]- 368.04773 188.1
[M+CH3COO]- 382.06338 208.1
[M+Na-2H]- 344.02420 172.3
[M]+ 323.04898 177.8
[M]- 323.05008 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.