CID 2787980

100392-00-5

Structural Information

Molecular Formula

C₁₂H₁₅NO₄S

SMILES

CCOC1=C(C=CC(=C1)C2NC(CS2)C(=O)O)O

InChI

InChI=1S/C12H15NO4S/c1-2-17-10-5-7(3-4-9(10)14)11-13-8(6-18-11)12(15)16/h3-5,8,11,13-14H,2,6H2,1H3,(H,15,16)

InChIKey

PRFUSBXPZKOGMR-UHFFFAOYSA-N

Compound name

2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 269.07217 Da
Monoisotopic Mass: -0.8
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]+	270.079446	159.1
[M+Na]+	292.061388	165.6
[M-H]-	268.064894	160.7
[M+NH4]+	287.105993	174.5
[M+K]+	308.035328	161.4
[M+H-H2O]+	252.069430	153.1
[M+HCOO]-	314.070371	171.2
[M+CH3COO]-	328.086021	187.4
[M+Na-2H]-	290.046836	156.7
[M]+	269.07162142	158.5
[M]-	269.07271858	158.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.