CID 2727352

Mls001182190

Structural Information

Molecular Formula
C17H15ClO3
SMILES
CC1=CC(=C(C(=C1)O)C(=O)CC(=O)C2=CC=CC=C2Cl)C
InChI
InChI=1S/C17H15ClO3/c1-10-7-11(2)17(15(20)8-10)16(21)9-14(19)12-5-3-4-6-13(12)18/h3-8,20H,9H2,1-2H3
InChIKey
PLDZLVPRRLTYPO-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-3-(2-hydroxy-4,6-dimethylphenyl)propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

302.07098 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.07826 165.1
[M+Na]+ 325.06020 174.4
[M-H]- 301.06370 171.2
[M+NH4]+ 320.10480 180.8
[M+K]+ 341.03414 168.9
[M+H-H2O]+ 285.06824 159.1
[M+HCOO]- 347.06918 181.6
[M+CH3COO]- 361.08483 203.2
[M+Na-2H]- 323.04565 165.7
[M]+ 302.07043 169.1
[M]- 302.07153 169.1
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

No patent data available for this compound.