CID 13212486

(1h-perfluoroethyl)benzene

Structural Information

Molecular Formula

C₈H₆F₄

SMILES

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

InChI

InChI=1S/C8H6F4/c9-7(8(10,11)12)6-4-2-1-3-5-6/h1-5,7H

InChIKey

XWGSIHMDPAMKMV-UHFFFAOYSA-N

Compound name

1,2,2,2-tetrafluoroethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 178.04056 Da
Monoisotopic Mass: 3.2
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]+	179.047836	130.2
[M+Na]+	201.029778	138.5
[M-H]-	177.033284	128.8
[M+NH4]+	196.074383	150.1
[M+K]+	217.003718	136.1
[M+H-H2O]+	161.037820	121.7
[M+HCOO]-	223.038761	148.3
[M+CH3COO]-	237.054411	180.2
[M+Na-2H]-	199.015226	136.0
[M]+	178.04001142	123.7
[M]-	178.04110858	123.7

Literature stripe

literature stripe

Patent stripe

patents stripe