CID 520422

3'-chloro-4'-fluoroacetophenone

Structural Information

Molecular Formula
C8H6ClFO
SMILES
CC(=O)C1=CC(=C(C=C1)F)Cl
InChI
InChI=1S/C8H6ClFO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-4H,1H3
InChIKey
PCJPESKRPOTNGU-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-fluorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

329
Patents

172.00912 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.01640 127.7
[M+Na]+ 194.99834 138.3
[M-H]- 171.00184 130.7
[M+NH4]+ 190.04294 149.4
[M+K]+ 210.97228 134.7
[M+H-H2O]+ 155.00638 122.8
[M+HCOO]- 217.00732 146.5
[M+CH3COO]- 231.02297 179.1
[M+Na-2H]- 192.98379 133.0
[M]+ 172.00857 129.0
[M]- 172.00967 129.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe