CID 87954

19184-65-7

Structural Information

Molecular Formula

C₅H₁₁BrO₃

SMILES

C(C(CO)(CO)CBr)O

InChI

InChI=1S/C5H11BrO3/c6-1-5(2-7,3-8)4-9/h7-9H,1-4H2

InChIKey

MMHHBAUIJVTLFZ-UHFFFAOYSA-N

Compound name

2-(bromomethyl)-2-(hydroxymethyl)propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 450
Patents: 197.98917 Da
Monoisotopic Mass: -1.0
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]+	198.996446	137.3
[M+Na]+	220.978388	147.2
[M-H]-	196.981894	136.4
[M+NH4]+	216.022993	158.0
[M+K]+	236.952328	136.1
[M+H-H2O]+	180.986430	138.5
[M+HCOO]-	242.987371	153.5
[M+CH3COO]-	257.003021	173.8
[M+Na-2H]-	218.963836	144.6
[M]+	197.98862142	154.5
[M]-	197.98971858	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe