CID 12657723

41280-65-3

Structural Information

Molecular Formula

C₁₁H₁₅BrO

SMILES

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

InChI

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

InChIKey

KBJMBOZJLNXKDI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 125
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]+	243.03790	147.0
[M+Na]+	265.01984	159.1
[M-H]-	241.02334	153.8
[M+NH4]+	260.06444	169.0
[M+K]+	280.99378	148.6
[M+H-H2O]+	225.02788	147.8
[M+HCOO]-	287.02882	167.1
[M+CH3COO]-	301.04447	191.4
[M+Na-2H]-	263.00529	154.3
[M]+	242.03007	167.7
[M]-	242.03117	167.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe