CID 5187924

Trimethyl 4-bromoorthobutyrate

Structural Information

Molecular Formula

C₇H₁₅BrO₃

SMILES

COC(CCCBr)(OC)OC

InChI

InChI=1S/C7H15BrO3/c1-9-7(10-2,11-3)5-4-6-8/h4-6H2,1-3H3

InChIKey

QBLJMYITBNHQOT-UHFFFAOYSA-N

Compound name

4-bromo-1,1,1-trimethoxybutane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 247
Patents: 226.02046 Da
Monoisotopic Mass: 1.3
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]+	227.027736	143.3
[M+Na]+	249.009678	153.9
[M-H]-	225.013184	146.3
[M+NH4]+	244.054283	165.3
[M+K]+	264.983618	145.2
[M+H-H2O]+	209.017720	144.0
[M+HCOO]-	271.018661	163.4
[M+CH3COO]-	285.034311	186.8
[M+Na-2H]-	246.995126	151.4
[M]+	226.01991142	166.9
[M]-	226.02100858	166.9

Literature stripe

literature stripe

Patent stripe

patents stripe