CID 1585355

306322-35-0

Structural Information

Molecular Formula

C₁₄H₁₃NO₄S

SMILES

CC1=CC=C(C=C1)/C=C/2\C(=O)N(C(=O)S2)CCC(=O)O

InChI

InChI=1S/C14H13NO4S/c1-9-2-4-10(5-3-9)8-11-13(18)15(14(19)20-11)7-6-12(16)17/h2-5,8H,6-7H2,1H3,(H,16,17)/b11-8+

InChIKey

MYKRYSMTCKSEOB-DHZHZOJOSA-N

Compound name

3-[(5E)-5-[(4-methylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 291.05652 Da
Monoisotopic Mass: 2.2
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]+	292.063796	164.9
[M+Na]+	314.045738	173.2
[M-H]-	290.049244	169.4
[M+NH4]+	309.090343	180.9
[M+K]+	330.019678	168.5
[M+H-H2O]+	274.053780	158.6
[M+HCOO]-	336.054721	179.8
[M+CH3COO]-	350.070371	196.4
[M+Na-2H]-	312.031186	161.6
[M]+	291.05597142	166.8
[M]-	291.05706858	166.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.