CID 22562202

1-boc-octahydropyrrolo[3,4-b]pyridine

Structural Information

Molecular Formula
C12H22N2O2
SMILES
CC(C)(C)OC(=O)N1CCCC2C1CNC2
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
InChIKey
LGEWGFOMLJQHLL-UHFFFAOYSA-N
Compound name
tert-butyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
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

literature stripe

Patent stripe

patents stripe