CID 3074757

161364-70-1

Structural Information

Molecular Formula

C₁₆H₂₁NO₅S

SMILES

CC(C)(C(=O)N1CCSC1COC2=CC=CC=C2OC)C(=O)O

InChI

InChI=1S/C16H21NO5S/c1-16(2,15(19)20)14(18)17-8-9-23-13(17)10-22-12-7-5-4-6-11(12)21-3/h4-7,13H,8-10H2,1-3H3,(H,19,20)

InChIKey

ZAXOTPWRDKTQQT-UHFFFAOYSA-N

Compound name

3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 339.11404 Da
Monoisotopic Mass: 2.6
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]+	340.121316	179.2
[M+Na]+	362.103258	184.0
[M-H]-	338.106764	182.9
[M+NH4]+	357.147863	192.7
[M+K]+	378.077198	181.9
[M+H-H2O]+	322.111300	172.6
[M+HCOO]-	384.112241	190.9
[M+CH3COO]-	398.127891	204.8
[M+Na-2H]-	360.088706	176.8
[M]+	339.11349142	182.8
[M]-	339.11458858	182.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.