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

2
Patents

210.04475 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.05203 142.0
[M+Na]+ 233.03397 150.4
[M-H]- 209.03747 145.7
[M+NH4]+ 228.07857 161.7
[M+K]+ 249.00791 146.7
[M+H-H2O]+ 193.04201 137.3
[M+HCOO]- 255.04295 160.3
[M+CH3COO]- 269.05860 186.3
[M+Na-2H]- 231.01942 145.7
[M]+ 210.04420 145.4
[M]- 210.04530 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