CID 135413558

Deferitrin

Structural Information

Molecular Formula

C₁₁H₁₁NO₄S

SMILES

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

InChI

InChI=1S/C11H11NO4S/c1-11(10(15)16)5-17-9(12-11)7-3-2-6(13)4-8(7)14/h2-4,13-14H,5H2,1H3,(H,15,16)/t11-/m1/s1

InChIKey

OEUUFNIKLCFNLN-LLVKDONJSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 14
References: 7437
Patents: 253.04088 Da
Monoisotopic Mass: 1.3
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]+	254.04816	152.6
[M+Na]+	276.03010	161.5
[M-H]-	252.03360	155.1
[M+NH4]+	271.07470	170.8
[M+K]+	292.00404	157.6
[M+H-H2O]+	236.03814	147.8
[M+HCOO]-	298.03908	166.5
[M+CH3COO]-	312.05473	183.6
[M+Na-2H]-	274.01555	153.3
[M]+	253.04033	153.5
[M]-	253.04143	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe