CID 72213388

Tert-butyl 4-(but-3-yn-1-yl)piperazine-1-carboxylate

Structural Information

Molecular Formula
C13H22N2O2
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CCC#C
InChI
InChI=1S/C13H22N2O2/c1-5-6-7-14-8-10-15(11-9-14)12(16)17-13(2,3)4/h1H,6-11H2,2-4H3
InChIKey
NDBBLLCYPXUQNU-UHFFFAOYSA-N
Compound name
tert-butyl 4-but-3-ynylpiperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

238.16812 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.17540 155.1
[M+Na]+ 261.15734 161.6
[M-H]- 237.16084 153.5
[M+NH4]+ 256.20194 168.3
[M+K]+ 277.13128 159.2
[M+H-H2O]+ 221.16538 141.7
[M+HCOO]- 283.16632 164.6
[M+CH3COO]- 297.18197 198.7
[M+Na-2H]- 259.14279 156.6
[M]+ 238.16757 148.4
[M]- 238.16867 148.4
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