CID 309600

1-(3,4-dichlorophenoxy)propan-2-one

Structural Information

Molecular Formula
C9H8Cl2O2
SMILES
CC(=O)COC1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C9H8Cl2O2/c1-6(12)5-13-7-2-3-8(10)9(11)4-7/h2-4H,5H2,1H3
InChIKey
OJGOOCTVMHMAQB-UHFFFAOYSA-N
Compound name
1-(3,4-dichlorophenoxy)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

217.99013 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.997406 138.9
[M+Na]+ 240.979348 149.3
[M-H]- 216.982854 142.4
[M+NH4]+ 236.023953 159.1
[M+K]+ 256.953288 144.9
[M+H-H2O]+ 200.987390 135.3
[M+HCOO]- 262.988331 153.5
[M+CH3COO]- 277.003981 186.2
[M+Na-2H]- 238.964796 143.5
[M]+ 217.98958142 144.2
[M]- 217.99067858 144.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe