CID 15480702

205035-07-0

Structural Information

Molecular Formula

C₉H₁₀BrCl

SMILES

CC1=CC(=CC(=C1CCl)C)Br

InChI

InChI=1S/C9H10BrCl/c1-6-3-8(10)4-7(2)9(6)5-11/h3-4H,5H2,1-2H3

InChIKey

BLXADSLLHBDNNI-UHFFFAOYSA-N

Compound name

5-bromo-2-(chloromethyl)-1,3-dimethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 231.96544 Da
Monoisotopic Mass: 3.7
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	138.1
[M+Na]+	254.95466	152.5
[M-H]-	230.95816	145.1
[M+NH4]+	249.99926	161.5
[M+K]+	270.92860	139.6
[M+H-H2O]+	214.96270	139.9
[M+HCOO]-	276.96364	155.8
[M+CH3COO]-	290.97929	188.8
[M+Na-2H]-	252.94011	145.1
[M]+	231.96489	159.5
[M]-	231.96599	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe