CID 210536

21279-52-7

Structural Information

Molecular Formula
C17H20N4O2
SMILES
C1CN(CCN1CCC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4
InChI
InChI=1S/C17H20N4O2/c1-5-18-17(19-6-1)21-10-8-20(9-11-21)7-4-14-2-3-15-16(12-14)23-13-22-15/h1-3,5-6,12H,4,7-11,13H2
InChIKey
UKVHATZOGAOMFQ-UHFFFAOYSA-N
Compound name
2-[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.15863 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.16591 173.8
[M+Na]+ 335.14785 179.6
[M-H]- 311.15135 179.0
[M+NH4]+ 330.19245 181.9
[M+K]+ 351.12179 176.6
[M+H-H2O]+ 295.15589 161.8
[M+HCOO]- 357.15683 186.1
[M+CH3COO]- 371.17248 182.6
[M+Na-2H]- 333.13330 177.1
[M]+ 312.15808 171.6
[M]- 312.15918 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

No patent data available for this compound.