CID 2743719

Ns00018181

Structural Information

Molecular Formula

C₁₃H₁₇ClN₂O₄S

SMILES

CC(C)(C)C(=O)ON=C(CS(=O)(=O)C1=CC=C(C=C1)Cl)N

InChI

InChI=1S/C13H17ClN2O4S/c1-13(2,3)12(17)20-16-11(15)8-21(18,19)10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H2,15,16)

InChIKey

HIZZZPCFLBKUDW-UHFFFAOYSA-N

Compound name

[[1-amino-2-(4-chlorophenyl)sulfonylethylidene]amino] 2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 332.05975 Da
Monoisotopic Mass: 2.5
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]+	333.067026	172.9
[M+Na]+	355.048968	179.6
[M-H]-	331.052474	177.6
[M+NH4]+	350.093573	187.9
[M+K]+	371.022908	176.1
[M+H-H2O]+	315.057010	167.3
[M+HCOO]-	377.057951	185.7
[M+CH3COO]-	391.073601	209.1
[M+Na-2H]-	353.034416	175.3
[M]+	332.05920142	178.5
[M]-	332.06029858	178.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.