CID 70986

(4-bromobutoxy)benzene

Structural Information

Molecular Formula

C₁₀H₁₃BrO

SMILES

C1=CC=C(C=C1)OCCCCBr

InChI

InChI=1S/C10H13BrO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2

InChIKey

QBLISOIWPZSVIK-UHFFFAOYSA-N

Compound name

4-bromobutoxybenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 754
Patents: 228.01498 Da
Monoisotopic Mass: 3.8
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]+	229.022256	143.0
[M+Na]+	251.004198	153.2
[M-H]-	227.007704	148.8
[M+NH4]+	246.048803	164.7
[M+K]+	266.978138	142.6
[M+H-H2O]+	211.012240	143.0
[M+HCOO]-	273.013181	164.9
[M+CH3COO]-	287.028831	186.8
[M+Na-2H]-	248.989646	151.5
[M]+	228.01443142	163.2
[M]-	228.01552858	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe