CID 238083

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

Structural Information

Molecular Formula
C10H9ClO2
SMILES
CC(=O)CC(=O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C10H9ClO2/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
InChIKey
TVWDRSJRFMTIPQ-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

158
Patents

196.02911 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.036386 137.2
[M+Na]+ 219.018328 146.0
[M-H]- 195.021834 141.1
[M+NH4]+ 214.062933 157.5
[M+K]+ 234.992268 142.6
[M+H-H2O]+ 179.026370 132.7
[M+HCOO]- 241.027311 155.9
[M+CH3COO]- 255.042961 183.3
[M+Na-2H]- 217.003776 141.5
[M]+ 196.02856142 140.2
[M]- 196.02965858 140.2
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