CID 84723207

1780587-69-0

Structural Information

Molecular Formula

C₄H₆ClF₃O₂S

SMILES

CC(CS(=O)(=O)Cl)C(F)(F)F

InChI

InChI=1S/C4H6ClF3O2S/c1-3(4(6,7)8)2-11(5,9)10/h3H,2H2,1H3

InChIKey

KDRKYWBGDPTJQN-UHFFFAOYSA-N

Compound name

3,3,3-trifluoro-2-methylpropane-1-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 209.97292 Da
Monoisotopic Mass: 2.3
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]+	210.98020	131.0
[M+Na]+	232.96214	140.6
[M-H]-	208.96564	128.3
[M+NH4]+	228.00674	151.2
[M+K]+	248.93608	137.6
[M+H-H2O]+	192.97018	125.7
[M+HCOO]-	254.97112	139.3
[M+CH3COO]-	268.98677	180.3
[M+Na-2H]-	230.94759	134.1
[M]+	209.97237	131.5
[M]-	209.97347	131.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe