CID 119167

Desferrithiocin

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₃S

SMILES

C[C@@]1(CSC(=N1)C2=C(C=CC=N2)O)C(=O)O

InChI

InChI=1S/C10H10N2O3S/c1-10(9(14)15)5-16-8(12-10)7-6(13)3-2-4-11-7/h2-4,13H,5H2,1H3,(H,14,15)/t10-/m1/s1

InChIKey

MJWAGSZZOQMRNY-SNVBAGLBSA-N

Compound name

(4S)-2-(3-hydroxypyridin-2-yl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 42
References: 509
Patents: 238.04121 Da
Monoisotopic Mass: 0.9
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]+	239.04849	149.1
[M+Na]+	261.03043	158.4
[M-H]-	237.03393	151.5
[M+NH4]+	256.07503	167.1
[M+K]+	277.00437	154.9
[M+H-H2O]+	221.03847	143.2
[M+HCOO]-	283.03941	163.4
[M+CH3COO]-	297.05506	182.4
[M+Na-2H]-	259.01588	150.9
[M]+	238.04066	150.1
[M]-	238.04176	150.1

Literature stripe

literature stripe

Patent stripe

patents stripe