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

275
Patents

226.16812 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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