CID 3007343

Chembl3272548

Structural Information

Molecular Formula
C15H19ClO3
SMILES
CCC(=O)C(CC1=C(C=C(C=C1)OC)Cl)C(=O)CC
InChI
InChI=1S/C15H19ClO3/c1-4-14(17)12(15(18)5-2)8-10-6-7-11(19-3)9-13(10)16/h6-7,9,12H,4-5,8H2,1-3H3
InChIKey
SJGYQWTWKBNSQH-UHFFFAOYSA-N
Compound name
4-[(2-chloro-4-methoxyphenyl)methyl]heptane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

282.10226 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.10954 162.2
[M+Na]+ 305.09148 169.5
[M-H]- 281.09498 165.7
[M+NH4]+ 300.13608 179.3
[M+K]+ 321.06542 166.0
[M+H-H2O]+ 265.09952 156.9
[M+HCOO]- 327.10046 178.5
[M+CH3COO]- 341.11611 202.3
[M+Na-2H]- 303.07693 162.0
[M]+ 282.10171 168.4
[M]- 282.10281 168.4
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