CID 20827

3-bromo-1,2-propanediol

Structural Information

Molecular Formula

SMILES

C(C(CBr)O)O

InChI

InChI=1S/C3H7BrO2/c4-1-3(6)2-5/h3,5-6H,1-2H2

InChIKey

SIBFQOUHOCRXDL-UHFFFAOYSA-N

Compound name

3-bromopropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 2374
Patents: 153.96294 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]+	154.970216	124.4
[M+Na]+	176.952158	135.0
[M-H]-	152.955664	125.1
[M+NH4]+	171.996763	147.5
[M+K]+	192.926098	125.1
[M+H-H2O]+	136.960200	125.6
[M+HCOO]-	198.961141	143.1
[M+CH3COO]-	212.976791	169.1
[M+Na-2H]-	174.937606	131.6
[M]+	153.96239142	141.3
[M]-	153.96348858	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe