CID 94944

Diethyl bromomethylmalonate

Structural Information

Molecular Formula

C₈H₁₃BrO₄

SMILES

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

InChI

InChI=1S/C8H13BrO4/c1-4-12-6(10)8(3,9)7(11)13-5-2/h4-5H2,1-3H3

InChIKey

CSLQAXTUGPUBCW-UHFFFAOYSA-N

Compound name

diethyl 2-bromo-2-methylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 755
Patents: 251.99973 Da
Monoisotopic Mass: 2.0
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]+	253.00701	147.2
[M+Na]+	274.98895	157.5
[M-H]-	250.99245	150.2
[M+NH4]+	270.03355	168.0
[M+K]+	290.96289	148.7
[M+H-H2O]+	234.99699	147.7
[M+HCOO]-	296.99793	165.7
[M+CH3COO]-	311.01358	190.0
[M+Na-2H]-	272.97440	152.7
[M]+	251.99918	169.7
[M]-	252.00028	169.7

Literature stripe

literature stripe

Patent stripe

patents stripe