CID 76681185

Methyl 2-bromo-3-(tert-butoxy)propanoate

Structural Information

Molecular Formula

C₈H₁₅BrO₃

SMILES

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

InChI

InChI=1S/C8H15BrO3/c1-8(2,3)12-5-6(9)7(10)11-4/h6H,5H2,1-4H3

InChIKey

NQHJWUFRNXYFJD-UHFFFAOYSA-N

Compound name

methyl 2-bromo-3-[(2-methylpropan-2-yl)oxy]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 238.02046 Da
Monoisotopic Mass: 1.8
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]+	239.02774	146.8
[M+Na]+	261.00968	157.0
[M-H]-	237.01318	149.9
[M+NH4]+	256.05428	168.3
[M+K]+	276.98362	148.3
[M+H-H2O]+	221.01772	147.5
[M+HCOO]-	283.01866	164.9
[M+CH3COO]-	297.03431	189.0
[M+Na-2H]-	258.99513	152.1
[M]+	238.01991	168.6
[M]-	238.02101	168.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe