CID 96559

1-fluoro-4-isopropylbenzene

Structural Information

Molecular Formula

C₉H₁₁F

SMILES

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

InChI

InChI=1S/C9H11F/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3

InChIKey

XZISOEPNTDOUEA-UHFFFAOYSA-N

Compound name

1-fluoro-4-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3158
Patents: 138.08447 Da
Monoisotopic Mass: 3.4
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]+	139.091746	125.6
[M+Na]+	161.073688	133.8
[M-H]-	137.077194	128.3
[M+NH4]+	156.118293	147.7
[M+K]+	177.047628	132.1
[M+H-H2O]+	121.081730	119.7
[M+HCOO]-	183.082671	148.2
[M+CH3COO]-	197.098321	176.2
[M+Na-2H]-	159.059136	131.6
[M]+	138.08392142	124.2
[M]-	138.08501858	124.2

Literature stripe

literature stripe

Patent stripe

patents stripe