CID 75163

2-(bromomethyl)-2-methylpropane-1,3-diol

Structural Information

Molecular Formula

C₅H₁₁BrO₂

SMILES

CC(CO)(CO)CBr

InChI

InChI=1S/C5H11BrO2/c1-5(2-6,3-7)4-8/h7-8H,2-4H2,1H3

InChIKey

CRXGGNZLPTXQHB-UHFFFAOYSA-N

Compound name

2-(bromomethyl)-2-methylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 93
Patents: 181.99425 Da
Monoisotopic Mass: 0.3
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]+	183.001526	133.9
[M+Na]+	204.983468	144.4
[M-H]-	180.986974	134.5
[M+NH4]+	200.028073	156.1
[M+K]+	220.957408	133.8
[M+H-H2O]+	164.991510	135.3
[M+HCOO]-	226.992451	151.5
[M+CH3COO]-	241.008101	174.3
[M+Na-2H]-	202.968916	141.8
[M]+	181.99370142	151.6
[M]-	181.99479858	151.6

Literature stripe

literature stripe

Patent stripe

patents stripe