CID 15479807

75369-41-4

Structural Information

Molecular Formula

SMILES

CC(=O)C1=CC=CC(=C1)CBr

InChI

InChI=1S/C9H9BrO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,6H2,1H3

InChIKey

TZVOWUZAOVUUBP-UHFFFAOYSA-N

Compound name

1-[3-(bromomethyl)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 143
Patents: 211.98367 Da
Monoisotopic Mass: 2.2
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]+	212.990946	136.5
[M+Na]+	234.972888	148.0
[M-H]-	210.976394	143.0
[M+NH4]+	230.017493	158.9
[M+K]+	250.946828	137.5
[M+H-H2O]+	194.980930	137.0
[M+HCOO]-	256.981871	158.0
[M+CH3COO]-	270.997521	184.9
[M+Na-2H]-	232.958336	143.8
[M]+	211.98312142	155.4
[M]-	211.98421858	155.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe