CID 51358357

Tert-butyl (1s,3s,5s)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

Structural Information

Molecular Formula
C11H18N2O3
SMILES
CC(C)(C)OC(=O)N1[C@H]2C[C@H]2C[C@H]1C(=O)N
InChI
InChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-7-4-6(7)5-8(13)9(12)14/h6-8H,4-5H2,1-3H3,(H2,12,14)/t6-,7-,8-/m0/s1
InChIKey
VLAGXRRGXCNITB-FXQIFTODSA-N
Compound name
tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

226.13174 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.139016 154.0
[M+Na]+ 249.120958 162.9
[M-H]- 225.124464 157.6
[M+NH4]+ 244.165563 168.8
[M+K]+ 265.094898 159.6
[M+H-H2O]+ 209.129000 148.9
[M+HCOO]- 271.129941 172.0
[M+CH3COO]- 285.145591 194.7
[M+Na-2H]- 247.106406 155.5
[M]+ 226.13119142 156.9
[M]- 226.13228858 156.9
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