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]+ 335.105996 177.2
[M+Na]+ 357.087938 183.1
[M-H]- 333.091444 181.4
[M+NH4]+ 352.132543 190.7
[M+K]+ 373.061878 179.1
[M+H-H2O]+ 317.095980 169.3
[M+HCOO]- 379.096921 194.0
[M+CH3COO]- 393.112571 206.6
[M+Na-2H]- 355.073386 175.8
[M]+ 334.09817142 181.8
[M]- 334.09926858 181.8
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.