CID 19828176

1-(1-bromoethyl)-4-propylbenzene

Structural Information

Molecular Formula

C₁₁H₁₅Br

SMILES

CCCC1=CC=C(C=C1)C(C)Br

InChI

InChI=1S/C11H15Br/c1-3-4-10-5-7-11(8-6-10)9(2)12/h5-9H,3-4H2,1-2H3

InChIKey

MHNNDAXVFACOCB-UHFFFAOYSA-N

Compound name

1-(1-bromoethyl)-4-propylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 226.0357 Da
Monoisotopic Mass: 4.2
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	144.6
[M+Na]+	249.024918	155.1
[M-H]-	225.028424	150.7
[M+NH4]+	244.069523	166.6
[M+K]+	264.998858	144.1
[M+H-H2O]+	209.032960	144.9
[M+HCOO]-	271.033901	165.0
[M+CH3COO]-	285.049551	189.6
[M+Na-2H]-	247.010366	150.8
[M]+	226.03515142	163.5
[M]-	226.03624858	163.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe