CID 162443020

Tert-butyl 4-(3-ethynylphenyl)piperazine-1-carboxylate

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

3
Patents

286.16812 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.175396 169.6
[M+Na]+ 309.157338 176.8
[M-H]- 285.160844 170.3
[M+NH4]+ 304.201943 180.6
[M+K]+ 325.131278 171.7
[M+H-H2O]+ 269.165380 154.8
[M+HCOO]- 331.166321 178.8
[M+CH3COO]- 345.181971 206.6
[M+Na-2H]- 307.142786 170.2
[M]+ 286.16757142 161.7
[M]- 286.16866858 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