CID 20642363

1-(2,5-dichlorophenyl)propan-1-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
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

No literature data available for this compound.

Patent stripe

patents stripe