CID 1519435

(4as,7as)-tert-butyl octahydro-1h-pyrrolo[3,4-b]pyridine-1-carboxylate

Structural Information

Molecular Formula
C12H22N2O2
SMILES
CC(C)(C)OC(=O)N1CCC[C@@H]2[C@H]1CNC2
InChI
InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-6-4-5-9-7-13-8-10(9)14/h9-10,13H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKey
LGEWGFOMLJQHLL-VHSXEESVSA-N
Compound name
tert-butyl (4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

276
Patents

226.16812 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.17540 157.1
[M+Na]+ 249.15734 161.5
[M-H]- 225.16084 156.3
[M+NH4]+ 244.20194 174.7
[M+K]+ 265.13128 159.5
[M+H-H2O]+ 209.16538 150.7
[M+HCOO]- 271.16632 169.4
[M+CH3COO]- 285.18197 185.5
[M+Na-2H]- 247.14279 158.7
[M]+ 226.16757 152.2
[M]- 226.16867 152.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe