CID 1622573

5952-59-0

Structural Information

Molecular Formula

C₁₂H₁₇BrO

SMILES

CC(C)(C)C1=CC=C(C=C1)OCCBr

InChI

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

InChIKey

FUKSVLFLNLWAFM-UHFFFAOYSA-N

Compound name

1-(2-bromoethoxy)-4-tert-butylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 256.0463 Da
Monoisotopic Mass: 4.3
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]+	257.053576	152.7
[M+Na]+	279.035518	163.5
[M-H]-	255.039024	158.9
[M+NH4]+	274.080123	173.9
[M+K]+	295.009458	152.8
[M+H-H2O]+	239.043560	153.1
[M+HCOO]-	301.044501	172.5
[M+CH3COO]-	315.060151	193.1
[M+Na-2H]-	277.020966	160.0
[M]+	256.04575142	173.4
[M]-	256.04684858	173.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe