CID 162422533

Tert-butyl 5-cyano-2-azabicyclo[4.1.0]heptane-2-carboxylate

Structural Information

Molecular Formula
C12H18N2O2
SMILES
CC(C)(C)OC(=O)N1CCC(C2C1C2)C#N
InChI
InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-5-4-8(7-13)9-6-10(9)14/h8-10H,4-6H2,1-3H3
InChIKey
IUSGWBIZKPDTTM-UHFFFAOYSA-N
Compound name
tert-butyl 5-cyano-2-azabicyclo[4.1.0]heptane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.13683 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.14411 152.5
[M+Na]+ 245.12605 166.9
[M-H]- 221.12955 157.6
[M+NH4]+ 240.17065 166.7
[M+K]+ 261.09999 160.4
[M+H-H2O]+ 205.13409 143.0
[M+HCOO]- 267.13503 167.6
[M+CH3COO]- 281.15068 203.7
[M+Na-2H]- 243.11150 157.7
[M]+ 222.13628 151.8
[M]- 222.13738 151.8
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

No patent data available for this compound.