CID 3054678

Butanoic acid, 4-((4-(4-chlorophenyl)-2-thiazolyl)amino)-4-oxo-

Structural Information

Molecular Formula
C13H11ClN2O3S
SMILES
C1=CC(=CC=C1C2=CSC(=N2)NC(=O)CCC(=O)O)Cl
InChI
InChI=1S/C13H11ClN2O3S/c14-9-3-1-8(2-4-9)10-7-20-13(15-10)16-11(17)5-6-12(18)19/h1-4,7H,5-6H2,(H,18,19)(H,15,16,17)
InChIKey
WPLOAXKRIROSCH-UHFFFAOYSA-N
Compound name
4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.01788 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.02516 167.1
[M+Na]+ 333.00710 175.2
[M-H]- 309.01060 171.9
[M+NH4]+ 328.05170 182.6
[M+K]+ 348.98104 169.7
[M+H-H2O]+ 293.01514 160.8
[M+HCOO]- 355.01608 180.2
[M+CH3COO]- 369.03173 199.2
[M+Na-2H]- 330.99255 166.5
[M]+ 310.01733 171.3
[M]- 310.01843 171.3
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.