CID 23502710

1451-84-9

Structural Information

Molecular Formula

C₁₀H₁₁BrO

SMILES

CC1=CC=CC=C1C(=O)C(C)Br

InChI

InChI=1S/C10H11BrO/c1-7-5-3-4-6-9(7)10(12)8(2)11/h3-6,8H,1-2H3

InChIKey

DAHLZPWQZMVBHH-UHFFFAOYSA-N

Compound name

2-bromo-1-(2-methylphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 225.99933 Da
Monoisotopic Mass: 3.2
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]+	227.00661	141.5
[M+Na]+	248.98855	152.4
[M-H]-	224.99205	147.9
[M+NH4]+	244.03315	163.4
[M+K]+	264.96249	142.0
[M+H-H2O]+	208.99659	141.9
[M+HCOO]-	270.99753	161.7
[M+CH3COO]-	285.01318	188.5
[M+Na-2H]-	246.97400	147.1
[M]+	225.99878	160.2
[M]-	225.99988	160.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe