CID 3044748

2-propanone, 1,3-bis(4-chlorophenoxy)-

Structural Information

Molecular Formula
C15H12Cl2O3
SMILES
C1=CC(=CC=C1OCC(=O)COC2=CC=C(C=C2)Cl)Cl
InChI
InChI=1S/C15H12Cl2O3/c16-11-1-5-14(6-2-11)19-9-13(18)10-20-15-7-3-12(17)4-8-15/h1-8H,9-10H2
InChIKey
COUOAHXLNLIEHV-UHFFFAOYSA-N
Compound name
1,3-bis(4-chlorophenoxy)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

310.01636 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.02364 163.9
[M+Na]+ 333.00558 173.0
[M-H]- 309.00908 170.0
[M+NH4]+ 328.05018 179.9
[M+K]+ 348.97952 167.4
[M+H-H2O]+ 293.01362 157.8
[M+HCOO]- 355.01456 178.2
[M+CH3COO]- 369.03021 201.5
[M+Na-2H]- 330.99103 167.7
[M]+ 310.01581 170.6
[M]- 310.01691 170.6
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