CID 4270612

95741-44-9

Structural Information

Molecular Formula

C₁₅H₁₅BrO

SMILES

CC1=CC(=CC(=C1Br)C)OCC2=CC=CC=C2

InChI

InChI=1S/C15H15BrO/c1-11-8-14(9-12(2)15(11)16)17-10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3

InChIKey

LXPOYZVSGGMEMK-UHFFFAOYSA-N

Compound name

2-bromo-1,3-dimethyl-5-phenylmethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 290.03064 Da
Monoisotopic Mass: 4.8
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]+	291.03792	158.2
[M+Na]+	313.01986	169.9
[M-H]-	289.02336	167.6
[M+NH4]+	308.06446	177.9
[M+K]+	328.99380	158.2
[M+H-H2O]+	273.02790	157.5
[M+HCOO]-	335.02884	179.8
[M+CH3COO]-	349.04449	199.8
[M+Na-2H]-	311.00531	164.4
[M]+	290.03009	178.7
[M]-	290.03119	178.7

Literature stripe

literature stripe

Patent stripe

patents stripe