CID 78831

Bromopentamethylbenzene

Structural Information

Molecular Formula

C₁₁H₁₅Br

SMILES

CC1=C(C(=C(C(=C1C)C)Br)C)C

InChI

InChI=1S/C11H15Br/c1-6-7(2)9(4)11(12)10(5)8(6)3/h1-5H3

InChIKey

XPDQRULPGCFCLX-UHFFFAOYSA-N

Compound name

1-bromo-2,3,4,5,6-pentamethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 201
Patents: 226.0357 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]+	227.042976	139.7
[M+Na]+	249.024918	153.9
[M-H]-	225.028424	147.3
[M+NH4]+	244.069523	163.0
[M+K]+	264.998858	142.7
[M+H-H2O]+	209.032960	140.7
[M+HCOO]-	271.033901	161.0
[M+CH3COO]-	285.049551	193.1
[M+Na-2H]-	247.010366	144.8
[M]+	226.03515142	160.6
[M]-	226.03624858	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe