CID 82391644

Tert-butyl 3-(cyanomethyl)piperazine-1-carboxylate

Structural Information

Molecular Formula
C11H19N3O2
SMILES
CC(C)(C)OC(=O)N1CCNC(C1)CC#N
InChI
InChI=1S/C11H19N3O2/c1-11(2,3)16-10(15)14-7-6-13-9(8-14)4-5-12/h9,13H,4,6-8H2,1-3H3
InChIKey
PQMGXPIFQIFJEX-UHFFFAOYSA-N
Compound name
tert-butyl 3-(cyanomethyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

225.14772 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.15500 152.3
[M+Na]+ 248.13694 158.5
[M-H]- 224.14044 150.8
[M+NH4]+ 243.18154 165.5
[M+K]+ 264.11088 156.8
[M+H-H2O]+ 208.14498 138.8
[M+HCOO]- 270.14592 163.1
[M+CH3COO]- 284.16157 197.7
[M+Na-2H]- 246.12239 154.8
[M]+ 225.14717 144.1
[M]- 225.14827 144.1
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