CID 27283

6-bromomannitol

Structural Information

Molecular Formula

C₆H₁₃BrO₅

SMILES

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

InChI

InChI=1S/C6H13BrO5/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,8-12H,1-2H2

InChIKey

IBXOWOYVOOTHAW-UHFFFAOYSA-N

Compound name

6-bromohexane-1,2,3,4,5-pentol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 243.99464 Da
Monoisotopic Mass: -1.7
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]+	245.00192	148.8
[M+Na]+	266.98386	155.5
[M-H]-	242.98736	144.7
[M+NH4]+	262.02846	165.6
[M+K]+	282.95780	145.0
[M+H-H2O]+	226.99190	148.6
[M+HCOO]-	288.99284	159.8
[M+CH3COO]-	303.00849	179.4
[M+Na-2H]-	264.96931	148.8
[M]+	243.99409	163.1
[M]-	243.99519	163.1

Literature stripe

literature stripe

Patent stripe

patents stripe