CID 40556

Ether, alpha-(bromomethyl)benzyl propyl

Structural Information

Molecular Formula

C₁₁H₁₅BrO

SMILES

CCCOC(CBr)C1=CC=CC=C1

InChI

InChI=1S/C11H15BrO/c1-2-8-13-11(9-12)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3

InChIKey

OMMVXZXRKKQFEO-UHFFFAOYSA-N

Compound name

(2-bromo-1-propoxyethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 242.03062 Da
Monoisotopic Mass: 3.3
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]+	243.03790	148.5
[M+Na]+	265.01984	158.0
[M-H]-	241.02334	154.2
[M+NH4]+	260.06444	169.6
[M+K]+	280.99378	147.6
[M+H-H2O]+	225.02788	148.4
[M+HCOO]-	287.02882	169.1
[M+CH3COO]-	301.04447	190.3
[M+Na-2H]-	263.00529	155.2
[M]+	242.03007	168.4
[M]-	242.03117	168.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe