CID 209073

Brn 3011414

Structural Information

Molecular Formula
C17H20N4O3
SMILES
C1CN(CCN1CCOC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4
InChI
InChI=1S/C17H20N4O3/c1-4-18-17(19-5-1)21-8-6-20(7-9-21)10-11-22-14-2-3-15-16(12-14)24-13-23-15/h1-5,12H,6-11,13H2
InChIKey
NIYOOWYNPRXXAP-UHFFFAOYSA-N
Compound name
2-[4-[2-(1,3-benzodioxol-5-yloxy)ethyl]piperazin-1-yl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

328.15353 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.16081 176.0
[M+Na]+ 351.14275 181.6
[M-H]- 327.14625 181.2
[M+NH4]+ 346.18735 183.4
[M+K]+ 367.11669 179.2
[M+H-H2O]+ 311.15079 163.9
[M+HCOO]- 373.15173 188.5
[M+CH3COO]- 387.16738 184.7
[M+Na-2H]- 349.12820 179.5
[M]+ 328.15298 175.1
[M]- 328.15408 175.1
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