CID 3262619

Diethyl 2-(3-bromopropyl)-2-isopentylmalonate

Structural Information

Molecular Formula
C15H27BrO4
SMILES
CCOC(=O)C(CCCBr)(CCC(C)C)C(=O)OCC
InChI
InChI=1S/C15H27BrO4/c1-5-19-13(17)15(9-7-11-16,10-8-12(3)4)14(18)20-6-2/h12H,5-11H2,1-4H3
InChIKey
BJPJLQOSZBBGMY-UHFFFAOYSA-N
Compound name
diethyl 2-(3-bromopropyl)-2-(3-methylbutyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.10928 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.11656 179.8
[M+Na]+ 373.09850 187.0
[M-H]- 349.10200 181.6
[M+NH4]+ 368.14310 196.7
[M+K]+ 389.07244 177.0
[M+H-H2O]+ 333.10654 179.0
[M+HCOO]- 395.10748 195.1
[M+CH3COO]- 409.12313 210.2
[M+Na-2H]- 371.08395 180.4
[M]+ 350.10873 204.0
[M]- 350.10983 204.0
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.