CID 572481

4-methylphenyl trifluoromethanesulphonate

Structural Information

Molecular Formula

C₈H₇F₃O₃S

SMILES

CC1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F

InChI

InChI=1S/C8H7F3O3S/c1-6-2-4-7(5-3-6)14-15(12,13)8(9,10)11/h2-5H,1H3

InChIKey

XXSBXVHIYGQWDV-UHFFFAOYSA-N

Compound name

(4-methylphenyl) trifluoromethanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 212
Patents: 240.0068 Da
Monoisotopic Mass: 3.0
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]+	241.014076	142.8
[M+Na]+	262.996018	152.8
[M-H]-	238.999524	143.3
[M+NH4]+	258.040623	161.0
[M+K]+	278.969958	150.0
[M+H-H2O]+	223.004060	135.1
[M+HCOO]-	285.005001	157.2
[M+CH3COO]-	299.020651	186.0
[M+Na-2H]-	260.981466	147.5
[M]+	240.00625142	143.2
[M]-	240.00734858	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe