CID 3001540

165549-83-7

Structural Information

Molecular Formula

C₁₄H₁₈ClNO₄S

SMILES

CCOC(=O)COC1=C(C=CC(=C1)NC(=S)OC(C)C)Cl

InChI

InChI=1S/C14H18ClNO4S/c1-4-18-13(17)8-19-12-7-10(5-6-11(12)15)16-14(21)20-9(2)3/h5-7,9H,4,8H2,1-3H3,(H,16,21)

InChIKey

NRMKTMCUJPYGSQ-UHFFFAOYSA-N

Compound name

ethyl 2-[2-chloro-5-(propan-2-yloxycarbothioylamino)phenoxy]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 331.0645 Da
Monoisotopic Mass: 3.8
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]+	332.071776	172.7
[M+Na]+	354.053718	179.0
[M-H]-	330.057224	176.4
[M+NH4]+	349.098323	187.9
[M+K]+	370.027658	175.5
[M+H-H2O]+	314.061760	166.9
[M+HCOO]-	376.062701	185.1
[M+CH3COO]-	390.078351	208.0
[M+Na-2H]-	352.039166	171.0
[M]+	331.06395142	180.9
[M]-	331.06504858	180.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.