CID 12463730

870-78-0

Structural Information

Molecular Formula

C₉H₁₄Br₂O₄

SMILES

CCOC(=O)C(CC(C(=O)OCC)Br)Br

InChI

InChI=1S/C9H14Br2O4/c1-3-14-8(12)6(10)5-7(11)9(13)15-4-2/h6-7H,3-5H2,1-2H3

InChIKey

DUSLEJGELFKEAS-UHFFFAOYSA-N

Compound name

diethyl 2,4-dibromopentanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 102
Patents: 343.92587 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	344.93315	154.7
[M+Na]+	366.91509	163.1
[M-H]-	342.91859	158.2
[M+NH4]+	361.95969	171.9
[M+K]+	382.88903	148.7
[M+H-H2O]+	326.92313	161.4
[M+HCOO]-	388.92407	167.6
[M+CH3COO]-	402.93972	209.7
[M+Na-2H]-	364.90054	156.9
[M]+	343.92532	190.9
[M]-	343.92642	190.9

Literature stripe

literature stripe

Patent stripe

patents stripe