CID 3074059

4-isothiazolecarboxamide, 5-(((butylamino)carbonyl)amino)-3-methyl-n-(4-(methylthio)phenyl)-

Structural Information

Molecular Formula
C17H22N4O2S2
SMILES
CCCCNC(=O)NC1=C(C(=NS1)C)C(=O)NC2=CC=C(C=C2)SC
InChI
InChI=1S/C17H22N4O2S2/c1-4-5-10-18-17(23)20-16-14(11(2)21-25-16)15(22)19-12-6-8-13(24-3)9-7-12/h6-9H,4-5,10H2,1-3H3,(H,19,22)(H2,18,20,23)
InChIKey
GKPKVJLPVKFJAK-UHFFFAOYSA-N
Compound name
5-(butylcarbamoylamino)-3-methyl-N-(4-methylsulfanylphenyl)-1,2-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.1184 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.12568 186.8
[M+Na]+ 401.10762 192.2
[M-H]- 377.11112 191.7
[M+NH4]+ 396.15222 199.2
[M+K]+ 417.08156 185.9
[M+H-H2O]+ 361.11566 178.4
[M+HCOO]- 423.11660 200.3
[M+CH3COO]- 437.13225 221.9
[M+Na-2H]- 399.09307 184.9
[M]+ 378.11785 190.3
[M]- 378.11895 190.3
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.