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 (3aS,8aR)-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]+ 241.191056 156.1
[M+Na]+ 263.172998 158.8
[M-H]- 239.176504 156.7
[M+NH4]+ 258.217603 172.0
[M+K]+ 279.146938 160.0
[M+H-H2O]+ 223.181040 149.1
[M+HCOO]- 285.181981 167.8
[M+CH3COO]- 299.197631 189.9
[M+Na-2H]- 261.158446 157.2
[M]+ 240.18323142 148.7
[M]- 240.18432858 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