CID 71306003

1251013-07-6

Structural Information

Molecular Formula
C13H24N2O2
SMILES
CC(C)(C)OC(=O)N1C[C@H]2CCNCC[C@H]2C1
InChI
InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-8-10-4-6-14-7-5-11(10)9-15/h10-11,14H,4-9H2,1-3H3/t10-,11+
InChIKey
SXVYKJHEKCFXFM-PHIMTYICSA-N
Compound name
tert-butyl (3aR,8aS)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

240.18378 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.19106 156.1
[M+Na]+ 263.17300 158.8
[M-H]- 239.17650 156.7
[M+NH4]+ 258.21760 172.0
[M+K]+ 279.14694 160.0
[M+H-H2O]+ 223.18104 149.1
[M+HCOO]- 285.18198 167.8
[M+CH3COO]- 299.19763 189.9
[M+Na-2H]- 261.15845 157.2
[M]+ 240.18323 148.7
[M]- 240.18433 148.7
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