CID 231617

Nsc28070

Structural Information

Molecular Formula
C15H18N2O5S
SMILES
CCOC(=O)C(C1NC(CS1)C(=O)O)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C15H18N2O5S/c1-2-22-15(21)11(13-16-10(8-23-13)14(19)20)17-12(18)9-6-4-3-5-7-9/h3-7,10-11,13,16H,2,8H2,1H3,(H,17,18)(H,19,20)
InChIKey
WOUSKPNTVWAOGK-UHFFFAOYSA-N
Compound name
2-(1-benzamido-2-ethoxy-2-oxoethyl)-1,3-thiazolidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.09363 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.10091 177.4
[M+Na]+ 361.08285 179.7
[M-H]- 337.08635 179.3
[M+NH4]+ 356.12745 189.2
[M+K]+ 377.05679 177.0
[M+H-H2O]+ 321.09089 170.1
[M+HCOO]- 383.09183 188.5
[M+CH3COO]- 397.10748 203.6
[M+Na-2H]- 359.06830 173.3
[M]+ 338.09308 176.2
[M]- 338.09418 176.2
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.