CID 122062

42014-74-4

Structural Information

Molecular Formula

SMILES

C1=CC(C(C(C1O)O)O)Br

InChI

InChI=1S/C6H9BrO3/c7-3-1-2-4(8)6(10)5(3)9/h1-6,8-10H

InChIKey

SUCAFEYLYXXTPF-UHFFFAOYSA-N

Compound name

6-bromocyclohex-4-ene-1,2,3-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 22
References: 32
Patents: 207.97351 Da
Monoisotopic Mass: -0.6
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]+	208.980786	135.6
[M+Na]+	230.962728	146.4
[M-H]-	206.966234	138.3
[M+NH4]+	226.007333	156.4
[M+K]+	246.936668	135.2
[M+H-H2O]+	190.970770	136.6
[M+HCOO]-	252.971711	151.9
[M+CH3COO]-	266.987361	176.0
[M+Na-2H]-	228.948176	140.7
[M]+	207.97296142	150.0
[M]-	207.97405858	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe