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 177.2
[M+Na]+ 357.08794 183.1
[M-H]- 333.09144 181.4
[M+NH4]+ 352.13254 190.7
[M+K]+ 373.06188 179.1
[M+H-H2O]+ 317.09598 169.3
[M+HCOO]- 379.09692 194.0
[M+CH3COO]- 393.11257 206.6
[M+Na-2H]- 355.07339 175.8
[M]+ 334.09817 181.8
[M]- 334.09927 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.