CID 121012634

939378-19-5

Structural Information

Molecular Formula

C₁₂H₁₇BrO

SMILES

CC(C)(C)OCC1=CC=C(C=C1)CBr

InChI

InChI=1S/C12H17BrO/c1-12(2,3)14-9-11-6-4-10(8-13)5-7-11/h4-7H,8-9H2,1-3H3

InChIKey

DWGAIHRDZMPMDE-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 256.0463 Da
Monoisotopic Mass: 3.1
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]+	257.05358	152.7
[M+Na]+	279.03552	163.5
[M-H]-	255.03902	158.9
[M+NH4]+	274.08012	173.9
[M+K]+	295.00946	152.8
[M+H-H2O]+	239.04356	153.1
[M+HCOO]-	301.04450	172.5
[M+CH3COO]-	315.06015	193.1
[M+Na-2H]-	277.02097	160.0
[M]+	256.04575	173.4
[M]-	256.04685	173.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.