CID 117776225

((2-bromopropoxy)methyl)benzene

Structural Information

Molecular Formula

C₁₀H₁₃BrO

SMILES

CC(COCC1=CC=CC=C1)Br

InChI

InChI=1S/C10H13BrO/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3

InChIKey

SATHPABQWQPWIF-UHFFFAOYSA-N

Compound name

2-bromopropoxymethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 228.01498 Da
Monoisotopic Mass: 2.8
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	143.8
[M+Na]+	251.004198	153.8
[M-H]-	227.007704	149.7
[M+NH4]+	246.048803	165.4
[M+K]+	266.978138	143.5
[M+H-H2O]+	211.012240	143.9
[M+HCOO]-	273.013181	164.8
[M+CH3COO]-	287.028831	187.5
[M+Na-2H]-	248.989646	151.1
[M]+	228.01443142	163.4
[M]-	228.01552858	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe