CID 241588

Diethyl 2,5-dibromohexanedioate

Structural Information

Molecular Formula

C₁₀H₁₆Br₂O₄

SMILES

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

InChI

InChI=1S/C10H16Br2O4/c1-3-15-9(13)7(11)5-6-8(12)10(14)16-4-2/h7-8H,3-6H2,1-2H3

InChIKey

UBCNJHBDCUBIPB-UHFFFAOYSA-N

Compound name

diethyl 2,5-dibromohexanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1528
Patents: 357.94153 Da
Monoisotopic Mass: 3.1
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]+	358.94881	158.9
[M+Na]+	380.93075	167.0
[M-H]-	356.93425	162.2
[M+NH4]+	375.97535	175.6
[M+K]+	396.90469	152.4
[M+H-H2O]+	340.93879	165.4
[M+HCOO]-	402.93973	171.4
[M+CH3COO]-	416.95538	212.0
[M+Na-2H]-	378.91620	160.6
[M]+	357.94098	195.3
[M]-	357.94208	195.3

Literature stripe

literature stripe

Patent stripe

patents stripe