CID 193330

1579-80-2

Structural Information

Molecular Formula

C₉H₉F₃

SMILES

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

InChI

InChI=1S/C9H9F3/c10-9(11,12)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2

InChIKey

NLMURJDGDBEMAB-UHFFFAOYSA-N

Compound name

3,3,3-trifluoropropylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 600
Patents: 174.06563 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]+	175.07291	132.2
[M+Na]+	197.05485	140.3
[M-H]-	173.05835	131.8
[M+NH4]+	192.09945	152.5
[M+K]+	213.02879	137.5
[M+H-H2O]+	157.06289	124.4
[M+HCOO]-	219.06383	152.0
[M+CH3COO]-	233.07948	179.5
[M+Na-2H]-	195.04030	139.2
[M]+	174.06508	127.9
[M]-	174.06618	127.9

Literature stripe

literature stripe

Patent stripe

patents stripe