CID 24723987

898764-38-0

Structural Information

Molecular Formula

C₁₂H₁₅BrO

SMILES

CC(C)(C)CC(=O)C1=CC=C(C=C1)Br

InChI

InChI=1S/C12H15BrO/c1-12(2,3)8-11(14)9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3

InChIKey

RMSYXFAVKLWJDS-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)-3,3-dimethylbutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 254.03062 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]+	255.03790	150.9
[M+Na]+	277.01984	161.8
[M-H]-	253.02334	157.3
[M+NH4]+	272.06444	172.0
[M+K]+	292.99378	150.9
[M+H-H2O]+	237.02788	151.5
[M+HCOO]-	299.02882	170.0
[M+CH3COO]-	313.04447	193.0
[M+Na-2H]-	275.00529	157.2
[M]+	254.03007	170.4
[M]-	254.03117	170.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe