CID 320077

2-bromo-4-tert-butyl-1-methylbenzene

Structural Information

Molecular Formula

C₁₁H₁₅Br

SMILES

CC1=C(C=C(C=C1)C(C)(C)C)Br

InChI

InChI=1S/C11H15Br/c1-8-5-6-9(7-10(8)12)11(2,3)4/h5-7H,1-4H3

InChIKey

VEIYGWKHCOGECS-UHFFFAOYSA-N

Compound name

2-bromo-4-tert-butyl-1-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 147
Patents: 226.0357 Da
Monoisotopic Mass: 4.6
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]+	227.04298	143.7
[M+Na]+	249.02492	155.9
[M-H]-	225.02842	150.5
[M+NH4]+	244.06952	166.4
[M+K]+	264.99886	145.0
[M+H-H2O]+	209.03296	144.7
[M+HCOO]-	271.03390	163.6
[M+CH3COO]-	285.04955	189.6
[M+Na-2H]-	247.01037	151.0
[M]+	226.03515	163.1
[M]-	226.03625	163.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe