CID 74787571

1229428-51-6

Structural Information

Molecular Formula

C₁₂H₂₂N₂O₂

SMILES

CC(C)(C)OC(=O)N1C[C@@H]2CCCN[C@@H]2C1

InChI

InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-9-5-4-6-13-10(9)8-14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1

InChIKey

LPNOEYLQBVUWGH-VHSXEESVSA-N

Compound name

tert-butyl (4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 226.16812 Da
Monoisotopic Mass: 1.3
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]+	227.175396	157.1
[M+Na]+	249.157338	161.5
[M-H]-	225.160844	156.3
[M+NH4]+	244.201943	174.7
[M+K]+	265.131278	159.5
[M+H-H2O]+	209.165380	150.7
[M+HCOO]-	271.166321	169.4
[M+CH3COO]-	285.181971	185.5
[M+Na-2H]-	247.142786	158.7
[M]+	226.16757142	152.2
[M]-	226.16866858	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe