CID 3056425

Pentanoic acid, 5-dimethylamino-2-(4-oxo-2-thiazolidinylidene)-, ethyl ester

Structural Information

Molecular Formula
C12H20N2O3S
SMILES
CCOC(=O)/C(=C/1\NC(=O)CS1)/CCCN(C)C
InChI
InChI=1S/C12H20N2O3S/c1-4-17-12(16)9(6-5-7-14(2)3)11-13-10(15)8-18-11/h4-8H2,1-3H3,(H,13,15)/b11-9+
InChIKey
OGHBBIUZUKSBTE-PKNBQFBNSA-N
Compound name
ethyl (2E)-5-(dimethylamino)-2-(4-oxo-1,3-thiazolidin-2-ylidene)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.11948 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.126756 165.7
[M+Na]+ 295.108698 169.7
[M-H]- 271.112204 167.1
[M+NH4]+ 290.153303 182.3
[M+K]+ 311.082638 167.9
[M+H-H2O]+ 255.116740 158.8
[M+HCOO]- 317.117681 179.6
[M+CH3COO]- 331.133331 198.3
[M+Na-2H]- 293.094146 161.5
[M]+ 272.11893142 167.1
[M]- 272.12002858 167.1
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.