CID 75176100

Methyl 6-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2,5-dichloropyrimidine-4-carboxylate

Structural Information

Molecular Formula
C15H20Cl2N4O4
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=NC(=NC(=C2Cl)C(=O)OC)Cl
InChI
InChI=1S/C15H20Cl2N4O4/c1-15(2,3)25-14(23)21-7-5-20(6-8-21)11-9(16)10(12(22)24-4)18-13(17)19-11/h5-8H2,1-4H3
InChIKey
NLPKBGWQIBTKEO-UHFFFAOYSA-N
Compound name
methyl 2,5-dichloro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.08615 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.09343 184.1
[M+Na]+ 413.07537 192.0
[M-H]- 389.07887 185.0
[M+NH4]+ 408.11997 191.9
[M+K]+ 429.04931 188.1
[M+H-H2O]+ 373.08341 175.2
[M+HCOO]- 435.08435 186.5
[M+CH3COO]- 449.10000 215.8
[M+Na-2H]- 411.06082 184.1
[M]+ 390.08560 188.1
[M]- 390.08670 188.1
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

No patent data available for this compound.