CID 54181454

253315-11-6

Structural Information

Molecular Formula
C14H20N4O4
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=NC=C(C=N2)C(=O)O
InChI
InChI=1S/C14H20N4O4/c1-14(2,3)22-13(21)18-6-4-17(5-7-18)12-15-8-10(9-16-12)11(19)20/h8-9H,4-7H2,1-3H3,(H,19,20)
InChIKey
PCCFNCYKKKIXFX-UHFFFAOYSA-N
Compound name
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

118
Patents

308.14847 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.155746 173.5
[M+Na]+ 331.137688 178.7
[M-H]- 307.141194 173.0
[M+NH4]+ 326.182293 181.7
[M+K]+ 347.111628 176.4
[M+H-H2O]+ 291.145730 163.9
[M+HCOO]- 353.146671 184.2
[M+CH3COO]- 367.162321 201.0
[M+Na-2H]- 329.123136 175.6
[M]+ 308.14792142 171.6
[M]- 308.14901858 171.6
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