CID 139594376

Dtxsid901028543

Structural Information

Molecular Formula

C₁₁H₁₂ClF₃O₄S

SMILES

COC1=C(C(=C(C=C1)S(=O)(=O)C)COCC(F)(F)F)Cl

InChI

InChI=1S/C11H12ClF3O4S/c1-18-8-3-4-9(20(2,16)17)7(10(8)12)5-19-6-11(13,14)15/h3-4H,5-6H2,1-2H3

InChIKey

BNERTNNIWVHSMY-UHFFFAOYSA-N

Compound name

2-chloro-1-methoxy-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzene

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 332.0097 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]+	333.016976	162.3
[M+Na]+	354.998918	173.0
[M-H]-	331.002424	163.0
[M+NH4]+	350.043523	178.2
[M+K]+	370.972858	168.5
[M+H-H2O]+	315.006960	155.2
[M+HCOO]-	377.007901	171.5
[M+CH3COO]-	391.023551	203.2
[M+Na-2H]-	352.984366	164.5
[M]+	332.00915142	168.0
[M]-	332.01024858	168.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.