CID 16205533

Einecs 284-235-6

Structural Information

Molecular Formula

C₁₄H₁₆Cl₃NO₆S

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C(C(COC(=O)CCl)NC(=O)C(Cl)Cl)O

InChI

InChI=1S/C14H16Cl3NO6S/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-15)18-14(21)13(16)17/h2-5,10,12-13,20H,6-7H2,1H3,(H,18,21)

InChIKey

ZSZQRRIQRPRATF-UHFFFAOYSA-N

Compound name

[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-chloroacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 430.97638 Da
Monoisotopic Mass: 0.9
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]+	431.983656	179.2
[M+Na]+	453.965598	184.0
[M-H]-	429.969104	180.7
[M+NH4]+	449.010203	189.8
[M+K]+	469.939538	179.9
[M+H-H2O]+	413.973640	176.8
[M+HCOO]-	475.974581	178.2
[M+CH3COO]-	489.990231	218.5
[M+Na-2H]-	451.951046	177.0
[M]+	430.97583142	186.7
[M]-	430.97692858	186.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.