CID 50997869

5-bromo-2-chloroisopropylbenzene

Structural Information

Molecular Formula

C₉H₁₀BrCl

SMILES

CC(C)C1=C(C=CC(=C1)Br)Cl

InChI

InChI=1S/C9H10BrCl/c1-6(2)8-5-7(10)3-4-9(8)11/h3-6H,1-2H3

InChIKey

XJPCNKJPZYPGSP-UHFFFAOYSA-N

Compound name

4-bromo-1-chloro-2-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 231.96544 Da
Monoisotopic Mass: 4.4
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]+	232.97272	139.1
[M+Na]+	254.95466	152.4
[M-H]-	230.95816	145.9
[M+NH4]+	249.99926	162.2
[M+K]+	270.92860	139.8
[M+H-H2O]+	214.96270	140.8
[M+HCOO]-	276.96364	155.9
[M+CH3COO]-	290.97929	188.6
[M+Na-2H]-	252.94011	145.6
[M]+	231.96489	159.6
[M]-	231.96599	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe