CID 19600291

1-(3-bromopropyl)-4-(trifluoromethyl)benzene

Structural Information

Molecular Formula

C₁₀H₁₀BrF₃

SMILES

C1=CC(=CC=C1CCCBr)C(F)(F)F

InChI

InChI=1S/C10H10BrF3/c11-7-1-2-8-3-5-9(6-4-8)10(12,13)14/h3-6H,1-2,7H2

InChIKey

JWKFKVXKBMORNI-UHFFFAOYSA-N

Compound name

1-(3-bromopropyl)-4-(trifluoromethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 265.9918 Da
Monoisotopic Mass: 4.2
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]+	266.99908	152.6
[M+Na]+	288.98102	164.3
[M-H]-	264.98452	155.1
[M+NH4]+	284.02562	173.1
[M+K]+	304.95496	152.2
[M+H-H2O]+	248.98906	150.7
[M+HCOO]-	310.99000	169.7
[M+CH3COO]-	325.00565	193.4
[M+Na-2H]-	286.96647	158.8
[M]+	265.99125	167.7
[M]-	265.99235	167.7

Literature stripe

literature stripe

Patent stripe

patents stripe