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
2
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]+ 383.125596 183.0
[M+Na]+ 405.107538 187.3
[M-H]- 381.111044 186.0
[M+NH4]+ 400.152143 195.2
[M+K]+ 421.081478 185.8
[M+H-H2O]+ 365.115580 177.4
[M+HCOO]- 427.116521 195.5
[M+CH3COO]- 441.132171 219.7
[M+Na-2H]- 403.092986 177.6
[M]+ 382.11777142 191.0
[M]- 382.11886858 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.