CID 12159044

1-(4-chlorophenyl)pentane-1,3-dione

Structural Information

Molecular Formula
C11H11ClO2
SMILES
CCC(=O)CC(=O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C11H11ClO2/c1-2-10(13)7-11(14)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
InChIKey
HCOWJMBVCOCHFP-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)pentane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

210.04475 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.052026 142.0
[M+Na]+ 233.033968 150.4
[M-H]- 209.037474 145.7
[M+NH4]+ 228.078573 161.7
[M+K]+ 249.007908 146.7
[M+H-H2O]+ 193.042010 137.3
[M+HCOO]- 255.042951 160.3
[M+CH3COO]- 269.058601 186.3
[M+Na-2H]- 231.019416 145.7
[M]+ 210.04420142 145.4
[M]- 210.04529858 145.4
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