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

429
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 168.1
[M+Na]+ 318.07705 172.2
[M-H]- 294.08055 170.2
[M+NH4]+ 313.12165 182.3
[M+K]+ 334.05099 168.9
[M+H-H2O]+ 278.08509 161.4
[M+HCOO]- 340.08603 179.2
[M+CH3COO]- 354.10168 193.6
[M+Na-2H]- 316.06250 164.3
[M]+ 295.08728 167.2
[M]- 295.08838 167.2
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.