CID 67867

3-fluorobenzotrifluoride

Structural Information

Molecular Formula

C₇H₄F₄

SMILES

C1=CC(=CC(=C1)F)C(F)(F)F

InChI

InChI=1S/C7H4F4/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H

InChIKey

GBOWGKOVMBDPJF-UHFFFAOYSA-N

Compound name

1-fluoro-3-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 5268
Patents: 164.02492 Da
Monoisotopic Mass: 3.4
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]+	165.03220	124.8
[M+Na]+	187.01414	134.8
[M-H]-	163.01764	123.9
[M+NH4]+	182.05874	145.7
[M+K]+	202.98808	132.2
[M+H-H2O]+	147.02218	116.8
[M+HCOO]-	209.02312	144.2
[M+CH3COO]-	223.03877	177.4
[M+Na-2H]-	184.99959	131.8
[M]+	164.02437	119.0
[M]-	164.02547	119.0

Literature stripe

literature stripe

Patent stripe

patents stripe