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

45
Patents

225.14772 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.154996 152.3
[M+Na]+ 248.136938 158.5
[M-H]- 224.140444 150.8
[M+NH4]+ 243.181543 165.5
[M+K]+ 264.110878 156.8
[M+H-H2O]+ 208.144980 138.8
[M+HCOO]- 270.145921 163.1
[M+CH3COO]- 284.161571 197.7
[M+Na-2H]- 246.122386 154.8
[M]+ 225.14717142 144.1
[M]- 225.14826858 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