CID 3042629

60121-34-8

Structural Information

Molecular Formula

C₁₅H₂₁NO₂S

SMILES

CCCCN1C(=O)CSC1(C)C2=C(C=CC(=C2)C)O

InChI

InChI=1S/C15H21NO2S/c1-4-5-8-16-14(18)10-19-15(16,3)12-9-11(2)6-7-13(12)17/h6-7,9,17H,4-5,8,10H2,1-3H3

InChIKey

BXNFZAXFNDJXDL-UHFFFAOYSA-N

Compound name

3-butyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 279.1293 Da
Monoisotopic Mass: 3.3
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]+	280.136576	163.0
[M+Na]+	302.118518	171.7
[M-H]-	278.122024	167.5
[M+NH4]+	297.163123	182.1
[M+K]+	318.092458	167.2
[M+H-H2O]+	262.126560	157.4
[M+HCOO]-	324.127501	177.8
[M+CH3COO]-	338.143151	196.7
[M+Na-2H]-	300.103966	161.6
[M]+	279.12875142	165.7
[M]-	279.12984858	165.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.