CID 53338927

1146355-33-0

Structural Information

Molecular Formula

C₈H₆ClF₃O₃S

SMILES

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

InChI

InChI=1S/C8H6ClF3O3S/c1-15-6-2-5(8(10,11)12)3-7(4-6)16(9,13)14/h2-4H,1H3

InChIKey

JCJFHWJIWNJCOC-UHFFFAOYSA-N

Compound name

3-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 273.96783 Da
Monoisotopic Mass: 2.8
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]+	274.97511	146.2
[M+Na]+	296.95705	157.7
[M-H]-	272.96055	147.2
[M+NH4]+	292.00165	164.3
[M+K]+	312.93099	153.2
[M+H-H2O]+	256.96509	139.7
[M+HCOO]-	318.96603	156.2
[M+CH3COO]-	332.98168	191.0
[M+Na-2H]-	294.94250	150.2
[M]+	273.96728	149.0
[M]-	273.96838	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe