CID 424570

Diethyl bis(3,4-dichlorobenzyl)malonate

Structural Information

Molecular Formula
C21H20Cl4O4
SMILES
CCOC(=O)C(CC1=CC(=C(C=C1)Cl)Cl)(CC2=CC(=C(C=C2)Cl)Cl)C(=O)OCC
InChI
InChI=1S/C21H20Cl4O4/c1-3-28-19(26)21(20(27)29-4-2,11-13-5-7-15(22)17(24)9-13)12-14-6-8-16(23)18(25)10-14/h5-10H,3-4,11-12H2,1-2H3
InChIKey
BCRBVFAGXYFRNM-UHFFFAOYSA-N
Compound name
diethyl 2,2-bis[(3,4-dichlorophenyl)methyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.01157 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.01885 199.9
[M+Na]+ 499.00079 208.0
[M-H]- 475.00429 203.6
[M+NH4]+ 494.04539 209.9
[M+K]+ 514.97473 201.9
[M+H-H2O]+ 459.00883 194.9
[M+HCOO]- 521.00977 199.6
[M+CH3COO]- 535.02542 230.8
[M+Na-2H]- 496.98624 197.3
[M]+ 476.01102 208.6
[M]- 476.01212 208.6
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

No patent data available for this compound.