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]+ 313.165906 173.8
[M+Na]+ 335.147848 179.6
[M-H]- 311.151354 179.0
[M+NH4]+ 330.192453 181.9
[M+K]+ 351.121788 176.6
[M+H-H2O]+ 295.155890 161.8
[M+HCOO]- 357.156831 186.1
[M+CH3COO]- 371.172481 182.6
[M+Na-2H]- 333.133296 177.1
[M]+ 312.15808142 171.6
[M]- 312.15917858 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.