CID 2777824

312-21-0

Structural Information

Molecular Formula

C₈H₄F₃NO₂S

SMILES

C1=CC(=CC=C1C#N)S(=O)(=O)C(F)(F)F

InChI

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

InChIKey

UHCGSMMNICMDIX-UHFFFAOYSA-N

Compound name

4-(trifluoromethylsulfonyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 74
Patents: 234.99149 Da
Monoisotopic Mass: 2.4
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	149.8
[M+Na]+	257.98071	158.6
[M+NH4]+	253.02531	151.8
[M+K]+	273.95465	149.5
[M-H]-	233.98421	139.0
[M+Na-2H]-	255.96616	151.0
[M]+	234.99094	147.4
[M]-	234.99204	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe