CID 4486820

Schembl2435210

Structural Information

Molecular Formula

C₇H₁₃NO₃

SMILES

C1CC2(C(C(CC1N2)O)O)O

InChI

InChI=1S/C7H13NO3/c9-5-3-4-1-2-7(11,8-4)6(5)10/h4-6,8-11H,1-3H2

InChIKey

XOCBOVUINUHZJA-UHFFFAOYSA-N

Compound name

8-azabicyclo[3.2.1]octane-1,2,3-triol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 7
References: 201
Patents: 159.08954 Da
Monoisotopic Mass: -1.5
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]+	160.096816	134.1
[M+Na]+	182.078758	141.1
[M-H]-	158.082264	130.3
[M+NH4]+	177.123363	156.5
[M+K]+	198.052698	137.7
[M+H-H2O]+	142.086800	130.6
[M+HCOO]-	204.087741	147.1
[M+CH3COO]-	218.103391	166.1
[M+Na-2H]-	180.064206	139.1
[M]+	159.08899142	127.7
[M]-	159.09008858	127.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe