CID 2815238

209961-25-1

Structural Information

Molecular Formula
C13H18N4O3
SMILES
C1CN(CCN1C2=NC=CC=N2)C(=O)CCCC(=O)O
InChI
InChI=1S/C13H18N4O3/c18-11(3-1-4-12(19)20)16-7-9-17(10-8-16)13-14-5-2-6-15-13/h2,5-6H,1,3-4,7-10H2,(H,19,20)
InChIKey
XEKCHYPXTVYOPL-UHFFFAOYSA-N
Compound name
5-oxo-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

17
Patents

278.13788 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.14516 165.5
[M+Na]+ 301.12710 169.8
[M-H]- 277.13060 164.3
[M+NH4]+ 296.17170 174.4
[M+K]+ 317.10104 166.5
[M+H-H2O]+ 261.13514 155.0
[M+HCOO]- 323.13608 178.0
[M+CH3COO]- 337.15173 195.5
[M+Na-2H]- 299.11255 167.8
[M]+ 278.13733 162.0
[M]- 278.13843 162.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe