CID 130735597

1,1,1-trichloro-3-methanesulfonylpropane

Structural Information

Molecular Formula

C₄H₇Cl₃O₂S

SMILES

CS(=O)(=O)CCC(Cl)(Cl)Cl

InChI

InChI=1S/C4H7Cl3O2S/c1-10(8,9)3-2-4(5,6)7/h2-3H2,1H3

InChIKey

GDBZBCOWZNXKPW-UHFFFAOYSA-N

Compound name

1,1,1-trichloro-3-methylsulfonylpropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 223.92323 Da
Monoisotopic Mass: 1.8
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]+	224.930506	139.3
[M+Na]+	246.912448	148.9
[M-H]-	222.915954	139.5
[M+NH4]+	241.957053	159.4
[M+K]+	262.886388	144.3
[M+H-H2O]+	206.920490	138.3
[M+HCOO]-	268.921431	141.3
[M+CH3COO]-	282.937081	181.8
[M+Na-2H]-	244.897896	143.0
[M]+	223.92268142	144.0
[M]-	223.92377858	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.