CID 31196406

Retra

Structural Information

Molecular Formula

C₁₁H₁₁NO₃S₂

SMILES

C1CSC(=N1)SCC(=O)C2=CC(=C(C=C2)O)O

InChI

InChI=1S/C11H11NO3S2/c13-8-2-1-7(5-9(8)14)10(15)6-17-11-12-3-4-16-11/h1-2,5,13-14H,3-4,6H2

InChIKey

OHNNJGHRUIGGBO-UHFFFAOYSA-N

Compound name

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(3,4-dihydroxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 55
Patents: 269.01804 Da
Monoisotopic Mass: 2.0
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]+	270.02532	156.3
[M+Na]+	292.00726	164.4
[M-H]-	268.01076	159.3
[M+NH4]+	287.05186	172.7
[M+K]+	307.98120	159.1
[M+H-H2O]+	252.01530	150.6
[M+HCOO]-	314.01624	166.1
[M+CH3COO]-	328.03189	187.1
[M+Na-2H]-	289.99271	154.6
[M]+	269.01749	157.7
[M]-	269.01859	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe