CID 67988281

1369900-53-7

Structural Information

Molecular Formula

C₉H₁₀BrCl

SMILES

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

InChI

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

InChIKey

NDEVAAUCGASYQG-UHFFFAOYSA-N

Compound name

1-bromo-3-chloro-5-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
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]+	232.972716	139.1
[M+Na]+	254.954658	152.4
[M-H]-	230.958164	145.9
[M+NH4]+	249.999263	162.2
[M+K]+	270.928598	139.8
[M+H-H2O]+	214.962700	140.8
[M+HCOO]-	276.963641	155.9
[M+CH3COO]-	290.979291	188.6
[M+Na-2H]-	252.940106	145.6
[M]+	231.96489142	159.6
[M]-	231.96598858	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe