CID 7368

Benzotrifluoride

Structural Information

Molecular Formula

C₇H₅F₃

SMILES

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

InChI

InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H

InChIKey

GETTZEONDQJALK-UHFFFAOYSA-N

Compound name

trifluoromethylbenzene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 109
References: 91777
Patents: 146.03433 Da
Monoisotopic Mass: 3.0
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]+	147.04161	122.5
[M+Na]+	169.02355	131.5
[M-H]-	145.02705	122.6
[M+NH4]+	164.06815	144.0
[M+K]+	184.99749	129.3
[M+H-H2O]+	129.03159	115.2
[M+HCOO]-	191.03253	143.0
[M+CH3COO]-	205.04818	173.5
[M+Na-2H]-	167.00900	130.8
[M]+	146.03378	117.6
[M]-	146.03488	117.6

Literature stripe

literature stripe

Patent stripe

patents stripe