CID 7131727

4-{[5-(ethoxycarbonyl)-4-phenyl-1,3-thiazol-2-yl]amino}butanoic acid

Structural Information

Molecular Formula
C16H18N2O4S
SMILES
CCOC(=O)C1=C(N=C(S1)NCCCC(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C16H18N2O4S/c1-2-22-15(21)14-13(11-7-4-3-5-8-11)18-16(23-14)17-10-6-9-12(19)20/h3-5,7-8H,2,6,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKey
GIHUXQNDMORFTG-UHFFFAOYSA-N
Compound name
4-[(5-ethoxycarbonyl-4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.09872 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10600 177.7
[M+Na]+ 357.08794 186.6
[M+NH4]+ 352.13254 183.1
[M+K]+ 373.06188 181.7
[M-H]- 333.09144 178.9
[M+Na-2H]- 355.07339 181.8
[M]+ 334.09817 179.3
[M]- 334.09927 179.3
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.