CID 13347324

75509-27-2

Structural Information

Molecular Formula

C₈H₁₄Br₂O₂

SMILES

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

InChI

InChI=1S/C8H14Br2O2/c1-8(2,3)12-7(11)6(4-9)5-10/h6H,4-5H2,1-3H3

InChIKey

CLENICQNNLHHFO-UHFFFAOYSA-N

Compound name

tert-butyl 3-bromo-2-(bromomethyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 299.93604 Da
Monoisotopic Mass: 2.6
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]+	300.94332	149.4
[M+Na]+	322.92526	159.1
[M-H]-	298.92876	153.4
[M+NH4]+	317.96986	168.5
[M+K]+	338.89920	144.2
[M+H-H2O]+	282.93330	157.2
[M+HCOO]-	344.93424	162.5
[M+CH3COO]-	358.94989	204.1
[M+Na-2H]-	320.91071	154.4
[M]+	299.93549	184.4
[M]-	299.93659	184.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe