CID 50998031

1191545-46-6

Structural Information

Molecular Formula

C₈H₆ClF₃O₂S

SMILES

CC1=C(C=CC=C1S(=O)(=O)Cl)C(F)(F)F

InChI

InChI=1S/C8H6ClF3O2S/c1-5-6(8(10,11)12)3-2-4-7(5)15(9,13)14/h2-4H,1H3

InChIKey

BQIPHYPNVYOSER-UHFFFAOYSA-N

Compound name

2-methyl-3-(trifluoromethyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 257.9729 Da
Monoisotopic Mass: 3.2
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]+	258.98018	154.4
[M+Na]+	280.96212	163.8
[M+NH4]+	276.00672	159.9
[M+K]+	296.93606	157.3
[M-H]-	256.96562	150.5
[M+Na-2H]-	278.94757	157.6
[M]+	257.97235	155.1
[M]-	257.97345	155.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe