CID 81060

3,4-dichlorophenylacetone

Structural Information

Molecular Formula
C9H8Cl2O
SMILES
CC(=O)CC1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C9H8Cl2O/c1-6(12)4-7-2-3-8(10)9(11)5-7/h2-3,5H,4H2,1H3
InChIKey
AJUAASWQUWIMHM-UHFFFAOYSA-N
Compound name
1-(3,4-dichlorophenyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

142
Patents

201.99522 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.00250 137.2
[M+Na]+ 224.98444 152.5
[M+NH4]+ 220.02904 146.8
[M+K]+ 240.95838 144.6
[M-H]- 200.98794 139.7
[M+Na-2H]- 222.96989 144.8
[M]+ 201.99467 140.8
[M]- 201.99577 140.8
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