CID 3067971

82560-44-9

Structural Information

Molecular Formula

C₁₇H₂₄N₂O₅S

SMILES

CCOC(=O)CN(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C

InChI

InChI=1S/C17H24N2O5S/c1-6-22-14(20)11-18(4)25-19(5)16(21)23-13-9-7-8-12-10-17(2,3)24-15(12)13/h7-9H,6,10-11H2,1-5H3

InChIKey

SLWMSLOKPHTANY-UHFFFAOYSA-N

Compound name

ethyl 2-[[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanyl-methylamino]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 368.1406 Da
Monoisotopic Mass: 3.5
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]+	369.147876	186.7
[M+Na]+	391.129818	191.6
[M-H]-	367.133324	193.8
[M+NH4]+	386.174423	203.6
[M+K]+	407.103758	193.4
[M+H-H2O]+	351.137860	180.6
[M+HCOO]-	413.138801	203.8
[M+CH3COO]-	427.154451	223.7
[M+Na-2H]-	389.115266	187.2
[M]+	368.14005142	196.9
[M]-	368.14114858	196.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe