CID 97601

15223-20-8

Structural Information

Molecular Formula

C₈H₇F₃O₂S₂

SMILES

CC1=CC=C(C=C1)S(=O)(=O)SC(F)(F)F

InChI

InChI=1S/C8H7F3O2S2/c1-6-2-4-7(5-3-6)15(12,13)14-8(9,10)11/h2-5H,1H3

InChIKey

BMWAIPXLPUNZLV-UHFFFAOYSA-N

Compound name

1-methyl-4-(trifluoromethylsulfanylsulfonyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 255.98396 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]+	256.99124	146.1
[M+Na]+	278.97318	155.7
[M-H]-	254.97668	145.9
[M+NH4]+	274.01778	163.6
[M+K]+	294.94712	150.8
[M+H-H2O]+	238.98122	138.1
[M+HCOO]-	300.98216	154.5
[M+CH3COO]-	314.99781	188.8
[M+Na-2H]-	276.95863	148.4
[M]+	255.98341	145.7
[M]-	255.98451	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe