CID 12783351

26821-99-8

Structural Information

Molecular Formula

C₁₁H₁₅BrO

SMILES

CC1=CC(=C(C=C1Br)C(C)C)OC

InChI

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

InChIKey

YRIBSMVSZBQOEX-UHFFFAOYSA-N

Compound name

1-bromo-4-methoxy-2-methyl-5-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 242.03062 Da
Monoisotopic Mass: 4.1
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]+	243.03790	145.6
[M+Na]+	265.01984	157.7
[M-H]-	241.02334	152.4
[M+NH4]+	260.06444	167.5
[M+K]+	280.99378	147.3
[M+H-H2O]+	225.02788	145.9
[M+HCOO]-	287.02882	166.1
[M+CH3COO]-	301.04447	193.5
[M+Na-2H]-	263.00529	150.5
[M]+	242.03007	166.5
[M]-	242.03117	166.5

Literature stripe

literature stripe

Patent stripe

patents stripe