CID 109790

2-bromo-3,5-diethyltoluene

Structural Information

Molecular Formula

C₁₁H₁₅Br

SMILES

CCC1=CC(=C(C(=C1)C)Br)CC

InChI

InChI=1S/C11H15Br/c1-4-9-6-8(3)11(12)10(5-2)7-9/h6-7H,4-5H2,1-3H3

InChIKey

PCHKFCBEJVNWLB-UHFFFAOYSA-N

Compound name

2-bromo-1,5-diethyl-3-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
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]+	227.042976	142.1
[M+Na]+	249.024918	154.6
[M-H]-	225.028424	148.9
[M+NH4]+	244.069523	164.8
[M+K]+	264.998858	143.3
[M+H-H2O]+	209.032960	142.7
[M+HCOO]-	271.033901	163.5
[M+CH3COO]-	285.049551	190.9
[M+Na-2H]-	247.010366	148.3
[M]+	226.03515142	162.3
[M]-	226.03624858	162.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe