CID 13656337

30095-48-8

Structural Information

Molecular Formula

C₁₂H₁₅BrO

SMILES

CC(C)CC1=CC=C(C=C1)C(=O)CBr

InChI

InChI=1S/C12H15BrO/c1-9(2)7-10-3-5-11(6-4-10)12(14)8-13/h3-6,9H,7-8H2,1-2H3

InChIKey

JQUBVKCMLJPLLH-UHFFFAOYSA-N

Compound name

2-bromo-1-[4-(2-methylpropyl)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 254.03062 Da
Monoisotopic Mass: 4.0
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]+	255.03790	151.0
[M+Na]+	277.01984	161.0
[M-H]-	253.02334	157.0
[M+NH4]+	272.06444	171.8
[M+K]+	292.99378	150.1
[M+H-H2O]+	237.02788	151.0
[M+HCOO]-	299.02882	170.5
[M+CH3COO]-	313.04447	194.1
[M+Na-2H]-	275.00529	155.4
[M]+	254.03007	170.3
[M]-	254.03117	170.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe