CID 317897

Nsc272365

Structural Information

Molecular Formula

C₁₀H₁₆BrFO₄

SMILES

CCCOC(=O)C(C(C(=O)OCCC)Br)F

InChI

InChI=1S/C10H16BrFO4/c1-3-5-15-9(13)7(11)8(12)10(14)16-6-4-2/h7-8H,3-6H2,1-2H3

InChIKey

HRAOPKGWPNDMLC-UHFFFAOYSA-N

Compound name

dipropyl 2-bromo-3-fluorobutanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 298.0216 Da
Monoisotopic Mass: 3.0
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]+	299.02888	160.9
[M+Na]+	321.01082	169.5
[M-H]-	297.01432	162.0
[M+NH4]+	316.05542	179.5
[M+K]+	336.98476	160.3
[M+H-H2O]+	281.01886	159.5
[M+HCOO]-	343.01980	177.3
[M+CH3COO]-	357.03545	199.4
[M+Na-2H]-	318.99627	161.4
[M]+	298.02105	182.1
[M]-	298.02215	182.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.