CID 71631969

Tert-butyl 4-((2,4-dichloropyrimidin-5-yl)methyl)piperazine-1-carboxylate

Structural Information

Molecular Formula
C14H20Cl2N4O2
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CC2=CN=C(N=C2Cl)Cl
InChI
InChI=1S/C14H20Cl2N4O2/c1-14(2,3)22-13(21)20-6-4-19(5-7-20)9-10-8-17-12(16)18-11(10)15/h8H,4-7,9H2,1-3H3
InChIKey
GTXYNEYEKZHAIR-UHFFFAOYSA-N
Compound name
tert-butyl 4-[(2,4-dichloropyrimidin-5-yl)methyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

346.09634 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.10362 178.4
[M+Na]+ 369.08556 185.9
[M-H]- 345.08906 178.5
[M+NH4]+ 364.13016 187.7
[M+K]+ 385.05950 180.8
[M+H-H2O]+ 329.09360 168.8
[M+HCOO]- 391.09454 181.2
[M+CH3COO]- 405.11019 208.0
[M+Na-2H]- 367.07101 179.8
[M]+ 346.09579 179.9
[M]- 346.09689 179.9
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

No patent data available for this compound.