CID 13098

791-50-4

Structural Information

Molecular Formula

C₆F₁₂S₂

SMILES

C1(SC(S1)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C6F12S2/c7-3(8,9)1(4(10,11)12)19-2(20-1,5(13,14)15)6(16,17)18

InChIKey

QKKBOQYIHOYXKK-UHFFFAOYSA-N

Compound name

2,2,4,4-tetrakis(trifluoromethyl)-1,3-dithietane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 65
Patents: 363.925 Da
Monoisotopic Mass: 5.7
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]+	364.93228	159.3
[M+Na]+	386.91422	166.5
[M-H]-	362.91772	148.0
[M+NH4]+	381.95882	168.5
[M+K]+	402.88816	164.5
[M+H-H2O]+	346.92226	142.3
[M+HCOO]-	408.92320	152.7
[M+CH3COO]-	422.93885	210.4
[M+Na-2H]-	384.89967	159.5
[M]+	363.92445	151.8
[M]-	363.92555	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe