CID 162422533

2116040-80-1

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]+ 223.144106 152.5
[M+Na]+ 245.126048 166.9
[M-H]- 221.129554 157.6
[M+NH4]+ 240.170653 166.7
[M+K]+ 261.099988 160.4
[M+H-H2O]+ 205.134090 143.0
[M+HCOO]- 267.135031 167.6
[M+CH3COO]- 281.150681 203.7
[M+Na-2H]- 243.111496 157.7
[M]+ 222.13628142 151.8
[M]- 222.13737858 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.