CID 65816449

491850-53-4

Structural Information

Molecular Formula

C₈H₆ClF₃O₂S

SMILES

CC1=C(C=C(C=C1)C(F)(F)F)S(=O)(=O)Cl

InChI

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

InChIKey

XYPIRHQSGNNMOP-UHFFFAOYSA-N

Compound name

2-methyl-5-(trifluoromethyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
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	142.9
[M+Na]+	280.96212	154.6
[M-H]-	256.96562	143.9
[M+NH4]+	276.00672	161.7
[M+K]+	296.93606	149.5
[M+H-H2O]+	240.97016	136.6
[M+HCOO]-	302.97110	152.6
[M+CH3COO]-	316.98675	189.0
[M+Na-2H]-	278.94757	146.6
[M]+	257.97235	144.2
[M]-	257.97345	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe