CID 3025465

103195-85-3

Structural Information

Molecular Formula

C₁₄H₁₇NO₄S₂

SMILES

CC(=O)SCC(=O)N1CCSC1COC2=CC=CC=C2O

InChI

InChI=1S/C14H17NO4S2/c1-10(16)21-9-13(18)15-6-7-20-14(15)8-19-12-5-3-2-4-11(12)17/h2-5,14,17H,6-9H2,1H3

InChIKey

NDRCGGAIKQESQF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 327.0599 Da
Monoisotopic Mass: 2.1
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]+	328.06718	173.5
[M+Na]+	350.04912	179.3
[M-H]-	326.05262	176.9
[M+NH4]+	345.09372	187.9
[M+K]+	366.02306	175.0
[M+H-H2O]+	310.05716	167.1
[M+HCOO]-	372.05810	181.7
[M+CH3COO]-	386.07375	200.1
[M+Na-2H]-	348.03457	169.3
[M]+	327.05935	176.4
[M]-	327.06045	176.4

Literature stripe

literature stripe

Patent stripe

patents stripe