CID 4422181

((4-bromobutoxy)methyl)benzene

Structural Information

Molecular Formula

C₁₁H₁₅BrO

SMILES

C1=CC=C(C=C1)COCCCCBr

InChI

InChI=1S/C11H15BrO/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2

InChIKey

ZQRVGYAMRJVUAK-UHFFFAOYSA-N

Compound name

4-bromobutoxymethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 477
Patents: 242.03062 Da
Monoisotopic Mass: 3.0
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]+	243.037896	147.6
[M+Na]+	265.019838	157.4
[M-H]-	241.023344	153.3
[M+NH4]+	260.064443	168.8
[M+K]+	280.993778	146.6
[M+H-H2O]+	225.027880	147.5
[M+HCOO]-	287.028821	169.2
[M+CH3COO]-	301.044471	189.6
[M+Na-2H]-	263.005286	155.6
[M]+	242.03007142	168.2
[M]-	242.03116858	168.2

Literature stripe

literature stripe

Patent stripe

patents stripe