CID 545325

Tert-butyl 2,3-dibromopropanoate

Structural Information

Molecular Formula

C₇H₁₂Br₂O₂

SMILES

CC(C)(C)OC(=O)C(CBr)Br

InChI

InChI=1S/C7H12Br2O2/c1-7(2,3)11-6(10)5(9)4-8/h5H,4H2,1-3H3

InChIKey

PFUYTJUZEPQIIF-UHFFFAOYSA-N

Compound name

tert-butyl 2,3-dibromopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 285.9204 Da
Monoisotopic Mass: 2.7
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]+	286.92768	145.2
[M+Na]+	308.90962	155.3
[M-H]-	284.91312	149.3
[M+NH4]+	303.95422	164.8
[M+K]+	324.88356	140.5
[M+H-H2O]+	268.91766	153.2
[M+HCOO]-	330.91860	158.6
[M+CH3COO]-	344.93425	201.9
[M+Na-2H]-	306.89507	150.7
[M]+	285.91985	180.0
[M]-	285.92095	180.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe