CID 804919

71576-04-0

Structural Information

Molecular Formula
C13H12N2O3S
SMILES
C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CCC(=O)O
InChI
InChI=1S/C13H12N2O3S/c16-11(6-7-12(17)18)15-13-14-10(8-19-13)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,17,18)(H,14,15,16)
InChIKey
JSVUMSHBCQCDSY-UHFFFAOYSA-N
Compound name
4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

1
Patents

276.05685 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.06413 161.4
[M+Na]+ 299.04607 171.1
[M+NH4]+ 294.09067 167.9
[M+K]+ 315.02001 166.1
[M-H]- 275.04957 163.2
[M+Na-2H]- 297.03152 166.9
[M]+ 276.05630 163.4
[M]- 276.05740 163.4
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

patents stripe