CID 87536849

1021939-75-2

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1Br)F)CCC(=O)Cl

InChI

InChI=1S/C9H7BrClFO/c10-7-3-1-6(8(12)5-7)2-4-9(11)13/h1,3,5H,2,4H2

InChIKey

BLPTXOJOTJJSMY-UHFFFAOYSA-N

Compound name

3-(4-bromo-2-fluorophenyl)propanoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
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]+	264.94255	144.1
[M+Na]+	286.92449	157.5
[M-H]-	262.92799	149.4
[M+NH4]+	281.96909	165.6
[M+K]+	302.89843	144.4
[M+H-H2O]+	246.93253	144.6
[M+HCOO]-	308.93347	160.2
[M+CH3COO]-	322.94912	192.0
[M+Na-2H]-	284.90994	149.8
[M]+	263.93472	164.2
[M]-	263.93582	164.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe