CID 285373

(2,2,2-trifluoroethyl)benzene

Structural Information

Molecular Formula

C₈H₇F₃

SMILES

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

InChI

InChI=1S/C8H7F3/c9-8(10,11)6-7-4-2-1-3-5-7/h1-5H,6H2

InChIKey

AVSVJSGDSPDFLH-UHFFFAOYSA-N

Compound name

2,2,2-trifluoroethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 3495
Patents: 160.04999 Da
Monoisotopic Mass: 3.3
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]+	161.05727	127.3
[M+Na]+	183.03921	135.9
[M-H]-	159.04271	127.2
[M+NH4]+	178.08381	148.2
[M+K]+	199.01315	133.4
[M+H-H2O]+	143.04725	119.8
[M+HCOO]-	205.04819	147.5
[M+CH3COO]-	219.06384	176.5
[M+Na-2H]-	181.02466	135.0
[M]+	160.04944	122.8
[M]-	160.05054	122.8

Literature stripe

literature stripe

Patent stripe

patents stripe