CID 16050308

865352-01-8

Structural Information

Molecular Formula

C₉H₆ClF₅O₃S

SMILES

C1=CC(=C(C(=C1)OCC(F)F)S(=O)(=O)Cl)C(F)(F)F

InChI

InChI=1S/C9H6ClF5O3S/c10-19(16,17)8-5(9(13,14)15)2-1-3-6(8)18-4-7(11)12/h1-3,7H,4H2

InChIKey

DTNQLYAGRKNWMQ-UHFFFAOYSA-N

Compound name

2-(2,2-difluoroethoxy)-6-(trifluoromethyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 323.96463 Da
Monoisotopic Mass: 3.7
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]+	324.97191	153.9
[M+Na]+	346.95385	164.6
[M-H]-	322.95735	151.9
[M+NH4]+	341.99845	169.6
[M+K]+	362.92779	159.6
[M+H-H2O]+	306.96189	145.3
[M+HCOO]-	368.96283	160.5
[M+CH3COO]-	382.97848	200.4
[M+Na-2H]-	344.93930	155.4
[M]+	323.96408	154.1
[M]-	323.96518	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe