CID 101105

Leucogen

Structural Information

Molecular Formula
C14H17NO4S
SMILES
CCOC(=O)C(C1NC(CS1)C(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C14H17NO4S/c1-2-19-14(18)11(9-6-4-3-5-7-9)12-15-10(8-20-12)13(16)17/h3-7,10-12,15H,2,8H2,1H3,(H,16,17)
InChIKey
XDBMTQVSHNQIFU-UHFFFAOYSA-N
Compound name
2-(2-ethoxy-2-oxo-1-phenylethyl)-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

14
References

266
Patents

295.08783 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.09511 166.9
[M+Na]+ 318.07705 174.4
[M+NH4]+ 313.12165 172.6
[M+K]+ 334.05099 170.9
[M-H]- 294.08055 166.8
[M+Na-2H]- 316.06250 169.4
[M]+ 295.08728 167.9
[M]- 295.08838 167.9
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