CID 2779120

465514-25-4

Structural Information

Molecular Formula

C₁₄H₁₃NO₄S

SMILES

CCOC(=O)C1=CSC(=N1)C2COC3=CC=CC=C3O2

InChI

InChI=1S/C14H13NO4S/c1-2-17-14(16)9-8-20-13(15-9)12-7-18-10-5-3-4-6-11(10)19-12/h3-6,8,12H,2,7H2,1H3

InChIKey

BSHNUKBUTVBBHI-UHFFFAOYSA-N

Compound name

ethyl 2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3-thiazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 291.05652 Da
Monoisotopic Mass: 2.8
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]+	292.063796	162.7
[M+Na]+	314.045738	171.1
[M-H]-	290.049244	170.6
[M+NH4]+	309.090343	177.7
[M+K]+	330.019678	170.5
[M+H-H2O]+	274.053780	156.3
[M+HCOO]-	336.054721	177.3
[M+CH3COO]-	350.070371	175.0
[M+Na-2H]-	312.031186	165.6
[M]+	291.05597142	167.8
[M]-	291.05706858	167.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.