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]+ 311.025156 167.1
[M+Na]+ 333.007098 175.2
[M-H]- 309.010604 171.9
[M+NH4]+ 328.051703 182.6
[M+K]+ 348.981038 169.7
[M+H-H2O]+ 293.015140 160.8
[M+HCOO]- 355.016081 180.2
[M+CH3COO]- 369.031731 199.2
[M+Na-2H]- 330.992546 166.5
[M]+ 310.01733142 171.3
[M]- 310.01842858 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.