CID 91980139

Ns00088442

Structural Information

Molecular Formula

C₆H₈AlN₃O₂

SMILES

C1=C(NC=N1)CC(C(=O)O[Al])N

InChI

InChI=1S/C6H9N3O2.Al/c7-5(6(10)11)1-4-2-8-3-9-4;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);/q;+1/p-1

InChIKey

APSBWGPNDMXQJH-UHFFFAOYSA-M

Compound name

None

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 181.04318 Da
Monoisotopic Mass: None
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]+	182.050456	137.3
[M+Na]+	204.032398	143.8
[M-H]-	180.035904	136.4
[M+NH4]+	199.077003	155.3
[M+K]+	220.006338	142.6
[M+H-H2O]+	164.040440	129.8
[M+HCOO]-	226.041381	158.2
[M+CH3COO]-	240.057031	176.6
[M+Na-2H]-	202.017846	140.5
[M]+	181.04263142	135.3
[M]-	181.04372858	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.