CID 65876

Guaisteine

Structural Information

Molecular Formula

C₁₅H₁₉NO₄S₂

SMILES

CC(=O)SCC(=O)N1CCSC1COC2=CC=CC=C2OC

InChI

InChI=1S/C15H19NO4S2/c1-11(17)22-10-14(18)16-7-8-21-15(16)9-20-13-6-4-3-5-12(13)19-2/h3-6,15H,7-10H2,1-2H3

InChIKey

DUTQZUMFFDWHBC-UHFFFAOYSA-N

Compound name

S-[2-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2-oxoethyl] ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 40
Patents: 341.07556 Da
Monoisotopic Mass: 2.4
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]+	342.08284	177.9
[M+Na]+	364.06478	183.8
[M-H]-	340.06828	182.6
[M+NH4]+	359.10938	192.5
[M+K]+	380.03872	180.2
[M+H-H2O]+	324.07282	171.1
[M+HCOO]-	386.07376	187.3
[M+CH3COO]-	400.08941	205.4
[M+Na-2H]-	362.05023	173.6
[M]+	341.07501	182.9
[M]-	341.07611	182.9

Literature stripe

literature stripe

Patent stripe

patents stripe