CID 130960873

1805227-18-2

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1C(=O)CBr)Cl)F

InChI

InChI=1S/C9H7BrClFO/c1-5-2-8(12)7(11)3-6(5)9(13)4-10/h2-3H,4H2,1H3

InChIKey

UAOAQSUJTXADSK-UHFFFAOYSA-N

Compound name

2-bromo-1-(5-chloro-4-fluoro-2-methylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 263.93527 Da
Monoisotopic Mass: 3.5
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]+	264.942546	143.1
[M+Na]+	286.924488	157.4
[M-H]-	262.927994	148.8
[M+NH4]+	281.969093	165.0
[M+K]+	302.898428	144.3
[M+H-H2O]+	246.932530	143.8
[M+HCOO]-	308.933471	159.2
[M+CH3COO]-	322.949121	193.1
[M+Na-2H]-	284.909936	148.3
[M]+	263.93472142	163.5
[M]-	263.93581858	163.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.