CID 6433939

25871-99-2

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)/C=C/Cl)F

InChI

InChI=1S/C9H6ClFO/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-6H/b6-5+

InChIKey

HWXNHESDWWDHHS-AATRIKPKSA-N

Compound name

(E)-3-chloro-1-(4-fluorophenyl)prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 184.00912 Da
Monoisotopic Mass: 2.6
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]+	185.016396	132.3
[M+Na]+	206.998338	142.0
[M-H]-	183.001844	134.8
[M+NH4]+	202.042943	153.2
[M+K]+	222.972278	137.4
[M+H-H2O]+	167.006380	127.0
[M+HCOO]-	229.007321	151.0
[M+CH3COO]-	243.022971	179.4
[M+Na-2H]-	204.983786	137.7
[M]+	184.00857142	132.9
[M]-	184.00966858	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe