CID 97109532

1274903-99-9

Structural Information

Molecular Formula

C₈H₄F₃NO₂S

SMILES

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

InChI

InChI=1S/C8H4F3NO2S/c9-8(10,11)15(13,14)7-3-1-2-6(4-7)5-12/h1-4H

InChIKey

WXMJEHMFHQKWFX-UHFFFAOYSA-N

Compound name

3-(trifluoromethylsulfonyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 234.99149 Da
Monoisotopic Mass: 2.2
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]+	235.99877	149.0
[M+Na]+	257.98071	160.5
[M-H]-	233.98421	149.7
[M+NH4]+	253.02531	165.5
[M+K]+	273.95465	157.4
[M+H-H2O]+	217.98875	135.1
[M+HCOO]-	279.98969	160.3
[M+CH3COO]-	294.00534	197.0
[M+Na-2H]-	255.96616	152.7
[M]+	234.99094	142.8
[M]-	234.99204	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe