CID 3733898

14804-34-3

Structural Information

Molecular Formula

C₁₁H₁₅BrO

SMILES

CC(C)(C)C1=C(C=CC(=C1)Br)OC

InChI

InChI=1S/C11H15BrO/c1-11(2,3)9-7-8(12)5-6-10(9)13-4/h5-7H,1-4H3

InChIKey

MJRUSXKALHWNDH-UHFFFAOYSA-N

Compound name

4-bromo-2-tert-butyl-1-methoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 112
Patents: 242.03062 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]+	243.037896	147.0
[M+Na]+	265.019838	159.1
[M-H]-	241.023344	153.8
[M+NH4]+	260.064443	169.0
[M+K]+	280.993778	148.6
[M+H-H2O]+	225.027880	147.8
[M+HCOO]-	287.028821	167.1
[M+CH3COO]-	301.044471	191.4
[M+Na-2H]-	263.005286	154.3
[M]+	242.03007142	167.7
[M]-	242.03116858	167.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe