CID 2815239

213186-60-8

Structural Information

Molecular Formula
C12H16N4O3
SMILES
C1CN(CCN1C2=NC=CC=N2)C(=O)CCC(=O)O
InChI
InChI=1S/C12H16N4O3/c17-10(2-3-11(18)19)15-6-8-16(9-7-15)12-13-4-1-5-14-12/h1,4-5H,2-3,6-9H2,(H,18,19)
InChIKey
GOLFKHJNLTVYSL-UHFFFAOYSA-N
Compound name
4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

264.12225 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.12953 161.2
[M+Na]+ 287.11147 166.0
[M-H]- 263.11497 160.1
[M+NH4]+ 282.15607 170.7
[M+K]+ 303.08541 162.9
[M+H-H2O]+ 247.11951 150.9
[M+HCOO]- 309.12045 174.0
[M+CH3COO]- 323.13610 192.5
[M+Na-2H]- 285.09692 164.0
[M]+ 264.12170 157.4
[M]- 264.12280 157.4
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