CID 2777473

175276-83-2

Structural Information

Molecular Formula

C₁₀H₁₀F₃NO₂S₂

SMILES

C1=CC(=CC(=C1)C(F)(F)F)CS(=O)(=O)CC(=S)N

InChI

InChI=1S/C10H10F3NO2S2/c11-10(12,13)8-3-1-2-7(4-8)5-18(15,16)6-9(14)17/h1-4H,5-6H2,(H2,14,17)

InChIKey

MUDDTUQATCGWDY-UHFFFAOYSA-N

Compound name

2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]ethanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 297.0105 Da
Monoisotopic Mass: 1.5
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]+	298.01778	157.8
[M+Na]+	319.99972	165.4
[M-H]-	296.00322	156.3
[M+NH4]+	315.04432	172.6
[M+K]+	335.97366	159.2
[M+H-H2O]+	280.00776	149.0
[M+HCOO]-	342.00870	164.8
[M+CH3COO]-	356.02435	198.6
[M+Na-2H]-	317.98517	158.0
[M]+	297.00995	154.9
[M]-	297.01105	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe