CID 6446061

Acetic acid, (3-methyl-4-oxo-5-phenyl-5-(1-pyrrolidinyl)-2-thiazolidinylidene)-, ethyl ester

Structural Information

Molecular Formula
C18H22N2O3S
SMILES
CCOC(=O)/C=C/1\N(C(=O)C(S1)(C2=CC=CC=C2)N3CCCC3)C
InChI
InChI=1S/C18H22N2O3S/c1-3-23-16(21)13-15-19(2)17(22)18(24-15,20-11-7-8-12-20)14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3/b15-13+
InChIKey
FMGJEOWBUGUICE-FYWRMAATSA-N
Compound name
ethyl (2E)-2-(3-methyl-4-oxo-5-phenyl-5-pyrrolidin-1-yl-1,3-thiazolidin-2-ylidene)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.1351 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.14238 183.0
[M+Na]+ 369.12432 189.5
[M-H]- 345.12782 190.1
[M+NH4]+ 364.16892 199.5
[M+K]+ 385.09826 185.6
[M+H-H2O]+ 329.13236 175.8
[M+HCOO]- 391.13330 196.2
[M+CH3COO]- 405.14895 206.4
[M+Na-2H]- 367.10977 177.9
[M]+ 346.13455 183.6
[M]- 346.13565 183.6
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.