CID 44542959

1-(3,5-dichlorophenyl)propan-1-one

Structural Information

Molecular Formula
C9H8Cl2O
SMILES
CCC(=O)C1=CC(=CC(=C1)Cl)Cl
InChI
InChI=1S/C9H8Cl2O/c1-2-9(12)6-3-7(10)5-8(11)4-6/h3-5H,2H2,1H3
InChIKey
KFXWPKDEAPLDKF-UHFFFAOYSA-N
Compound name
1-(3,5-dichlorophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

201.99522 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.00250 136.1
[M+Na]+ 224.98444 146.6
[M-H]- 200.98794 139.6
[M+NH4]+ 220.02904 157.0
[M+K]+ 240.95838 141.6
[M+H-H2O]+ 184.99248 132.7
[M+HCOO]- 246.99342 150.5
[M+CH3COO]- 261.00907 184.2
[M+Na-2H]- 222.96989 140.7
[M]+ 201.99467 139.9
[M]- 201.99577 139.9
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