CID 30560

21269-98-7

Structural Information

Molecular Formula

C₁₂H₁₇BrO

SMILES

CCCCOC(CBr)C1=CC=CC=C1

InChI

InChI=1S/C12H17BrO/c1-2-3-9-14-12(10-13)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3

InChIKey

NNVKBBAQDRJHTJ-UHFFFAOYSA-N

Compound name

(2-bromo-1-butoxyethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 256.0463 Da
Monoisotopic Mass: 3.6
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]+	257.053576	153.2
[M+Na]+	279.035518	162.3
[M-H]-	255.039024	158.7
[M+NH4]+	274.080123	173.7
[M+K]+	295.009458	151.6
[M+H-H2O]+	239.043560	152.8
[M+HCOO]-	301.044501	173.5
[M+CH3COO]-	315.060151	193.1
[M+Na-2H]-	277.020966	159.4
[M]+	256.04575142	173.4
[M]-	256.04684858	173.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.