CID 3051813

3-(2-(3,4-dimethoxyphenyl)ethyl)-4-oxo-2-(phenylimino)-5-thiazolidineacetic acid

Structural Information

Molecular Formula

C₂₁H₂₂N₂O₅S

SMILES

COC1=C(C=C(C=C1)CCN2C(=O)C(SC2=NC3=CC=CC=C3)CC(=O)O)OC

InChI

InChI=1S/C21H22N2O5S/c1-27-16-9-8-14(12-17(16)28-2)10-11-23-20(26)18(13-19(24)25)29-21(23)22-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,24,25)

InChIKey

DHOFIXHSEQNPBF-UHFFFAOYSA-N

Compound name

2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 414.12494 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	415.132216	197.4
[M+Na]+	437.114158	203.6
[M-H]-	413.117664	206.0
[M+NH4]+	432.158763	208.3
[M+K]+	453.088098	199.1
[M+H-H2O]+	397.122200	188.4
[M+HCOO]-	459.123141	213.9
[M+CH3COO]-	473.138791	224.8
[M+Na-2H]-	435.099606	194.0
[M]+	414.12439142	202.7
[M]-	414.12548858	202.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.