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: 21
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]+	239.027736	146.8
[M+Na]+	261.009678	157.0
[M-H]-	237.013184	149.9
[M+NH4]+	256.054283	168.3
[M+K]+	276.983618	148.3
[M+H-H2O]+	221.017720	147.5
[M+HCOO]-	283.018661	164.9
[M+CH3COO]-	297.034311	189.0
[M+Na-2H]-	258.995126	152.1
[M]+	238.01991142	168.6
[M]-	238.02100858	168.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe