CID 3822208

3'-chloro-5'-fluoro-4'-methoxyacetophenone

Structural Information

Molecular Formula

C₉H₈ClFO₂

SMILES

CC(=O)C1=CC(=C(C(=C1)Cl)OC)F

InChI

InChI=1S/C9H8ClFO2/c1-5(12)6-3-7(10)9(13-2)8(11)4-6/h3-4H,1-2H3

InChIKey

NRCCXQQIBNFBRT-UHFFFAOYSA-N

Compound name

1-(3-chloro-5-fluoro-4-methoxyphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 202.01968 Da
Monoisotopic Mass: 2.3
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]+	203.02696	134.6
[M+Na]+	225.00890	145.7
[M-H]-	201.01240	137.9
[M+NH4]+	220.05350	155.4
[M+K]+	240.98284	142.4
[M+H-H2O]+	185.01694	129.7
[M+HCOO]-	247.01788	153.4
[M+CH3COO]-	261.03353	185.3
[M+Na-2H]-	222.99435	138.8
[M]+	202.01913	138.2
[M]-	202.02023	138.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe