CID 2777817

Alpha-(trifluoromethyl)styrene

Structural Information

Molecular Formula

C₉H₇F₃

SMILES

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

InChI

InChI=1S/C9H7F3/c1-7(9(10,11)12)8-5-3-2-4-6-8/h2-6H,1H2

InChIKey

RQXPGOCXZHCXDG-UHFFFAOYSA-N

Compound name

3,3,3-trifluoroprop-1-en-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 616
Patents: 172.04999 Da
Monoisotopic Mass: 4.0
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]+	173.05727	130.6
[M+Na]+	195.03921	138.7
[M-H]-	171.04271	130.4
[M+NH4]+	190.08381	150.8
[M+K]+	211.01315	135.9
[M+H-H2O]+	155.04725	123.0
[M+HCOO]-	217.04819	149.6
[M+CH3COO]-	231.06384	179.3
[M+Na-2H]-	193.02466	136.5
[M]+	172.04944	125.0
[M]-	172.05054	125.0

Literature stripe

literature stripe

Patent stripe

patents stripe