CID 4582873

Diethyl 2-bromo-2-(bromomethyl)malonate

Structural Information

Molecular Formula
C8H12Br2O4
SMILES
CCOC(=O)C(CBr)(C(=O)OCC)Br
InChI
InChI=1S/C8H12Br2O4/c1-3-13-6(11)8(10,5-9)7(12)14-4-2/h3-5H2,1-2H3
InChIKey
LLEGNNJNUJZXCH-UHFFFAOYSA-N
Compound name
diethyl 2-bromo-2-(bromomethyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.91022 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.91750 151.0
[M+Na]+ 352.89944 160.6
[M-H]- 328.90294 154.8
[M+NH4]+ 347.94404 168.9
[M+K]+ 368.87338 146.0
[M+H-H2O]+ 312.90748 158.4
[M+HCOO]- 374.90842 164.5
[M+CH3COO]- 388.92407 206.4
[M+Na-2H]- 350.88489 156.2
[M]+ 329.90967 187.6
[M]- 329.91077 187.6
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.