CID 63319694

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

Structural Information

Molecular Formula
C12H13ClO2
SMILES
CC(C)C(=O)CC(=O)C1=CC(=CC=C1)Cl
InChI
InChI=1S/C12H13ClO2/c1-8(2)11(14)7-12(15)9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3
InChIKey
HNAWAPMXRNHGOE-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-4-methylpentane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

224.06041 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.06769 146.2
[M+Na]+ 247.04963 153.9
[M-H]- 223.05313 149.8
[M+NH4]+ 242.09423 165.3
[M+K]+ 263.02357 150.5
[M+H-H2O]+ 207.05767 141.4
[M+HCOO]- 269.05861 163.2
[M+CH3COO]- 283.07426 190.2
[M+Na-2H]- 245.03508 148.2
[M]+ 224.05986 149.3
[M]- 224.06096 149.3
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