CID 77550

3,4'-dichloropropiophenone

Structural Information

Molecular Formula
C9H8Cl2O
SMILES
C1=CC(=CC=C1C(=O)CCCl)Cl
InChI
InChI=1S/C9H8Cl2O/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4H,5-6H2
InChIKey
AYFJBHFMQODYBC-UHFFFAOYSA-N
Compound name
3-chloro-1-(4-chlorophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

291
Patents

201.99522 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.002496 137.0
[M+Na]+ 224.984438 146.6
[M-H]- 200.987944 140.1
[M+NH4]+ 220.029043 157.6
[M+K]+ 240.958378 141.5
[M+H-H2O]+ 184.992480 133.3
[M+HCOO]- 246.993421 151.4
[M+CH3COO]- 261.009071 183.1
[M+Na-2H]- 222.969886 142.2
[M]+ 201.99467142 140.4
[M]- 201.99576858 140.4
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