CID 19261720

90722-08-0

Structural Information

Molecular Formula

C₉H₁₅BrO₄

SMILES

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

InChI

InChI=1S/C9H15BrO4/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h7H,3-6H2,1-2H3

InChIKey

PRBWAKVSDSHZGZ-UHFFFAOYSA-N

Compound name

diethyl 3-bromopentanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 266.01538 Da
Monoisotopic Mass: 1.4
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]+	267.02266	152.3
[M+Na]+	289.00460	161.5
[M-H]-	265.00810	154.8
[M+NH4]+	284.04920	172.3
[M+K]+	304.97854	152.5
[M+H-H2O]+	249.01264	152.0
[M+HCOO]-	311.01358	171.0
[M+CH3COO]-	325.02923	193.3
[M+Na-2H]-	286.99005	155.2
[M]+	266.01483	174.9
[M]-	266.01593	174.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe