CID 85616462

Tert-butyl 3-bromo-2-methylpropanoate

Structural Information

Molecular Formula

C₈H₁₅BrO₂

SMILES

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

InChI

InChI=1S/C8H15BrO2/c1-6(5-9)7(10)11-8(2,3)4/h6H,5H2,1-4H3

InChIKey

RRAYORBDRLQTCX-UHFFFAOYSA-N

Compound name

tert-butyl 3-bromo-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 222.02554 Da
Monoisotopic Mass: 2.4
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]+	223.03282	141.4
[M+Na]+	245.01476	141.8
[M+NH4]+	240.05936	145.0
[M+K]+	260.98870	143.9
[M-H]-	221.01826	138.6
[M+Na-2H]-	243.00021	141.5
[M]+	222.02499	139.4
[M]-	222.02609	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe