CID 162443020

2758517-60-9

Structural Information

Molecular Formula
C17H22N2O2
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=CC(=C2)C#C
InChI
InChI=1S/C17H22N2O2/c1-5-14-7-6-8-15(13-14)18-9-11-19(12-10-18)16(20)21-17(2,3)4/h1,6-8,13H,9-12H2,2-4H3
InChIKey
NXSQVPOIPMVLBJ-UHFFFAOYSA-N
Compound name
tert-butyl 4-(3-ethynylphenyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

286.16812 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.17540 169.6
[M+Na]+ 309.15734 176.8
[M-H]- 285.16084 170.3
[M+NH4]+ 304.20194 180.6
[M+K]+ 325.13128 171.7
[M+H-H2O]+ 269.16538 154.8
[M+HCOO]- 331.16632 178.8
[M+CH3COO]- 345.18197 206.6
[M+Na-2H]- 307.14279 170.2
[M]+ 286.16757 161.7
[M]- 286.16867 161.7
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