CID 3020141

Diethyl 2,4-diacetyl-3-(4-chlorophenyl)glutarate

Structural Information

Molecular Formula
C19H23ClO6
SMILES
CCOC(=O)C(C(C1=CC=C(C=C1)Cl)C(C(=O)C)C(=O)OCC)C(=O)C
InChI
InChI=1S/C19H23ClO6/c1-5-25-18(23)15(11(3)21)17(13-7-9-14(20)10-8-13)16(12(4)22)19(24)26-6-2/h7-10,15-17H,5-6H2,1-4H3
InChIKey
DNQLYCOOQIWASI-UHFFFAOYSA-N
Compound name
diethyl 2,4-diacetyl-3-(4-chlorophenyl)pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.11832 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.12560 183.0
[M+Na]+ 405.10754 187.3
[M-H]- 381.11104 186.0
[M+NH4]+ 400.15214 195.2
[M+K]+ 421.08148 185.8
[M+H-H2O]+ 365.11558 177.4
[M+HCOO]- 427.11652 195.5
[M+CH3COO]- 441.13217 219.7
[M+Na-2H]- 403.09299 177.6
[M]+ 382.11777 191.0
[M]- 382.11887 191.0
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.