CID 198991

Brn 0898935

Structural Information

Molecular Formula
C17H20N4O3
SMILES
COC1=NC(=NC=C1)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C17H20N4O3/c1-22-16-4-5-18-17(19-16)21-8-6-20(7-9-21)11-13-2-3-14-15(10-13)24-12-23-14/h2-5,10H,6-9,11-12H2,1H3
InChIKey
MXCVAUYTZGBTJV-UHFFFAOYSA-N
Compound name
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-methoxypyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.15353 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.16081 177.6
[M+Na]+ 351.14275 184.1
[M-H]- 327.14625 183.3
[M+NH4]+ 346.18735 185.3
[M+K]+ 367.11669 181.8
[M+H-H2O]+ 311.15079 165.8
[M+HCOO]- 373.15173 190.1
[M+CH3COO]- 387.16738 186.6
[M+Na-2H]- 349.12820 180.3
[M]+ 328.15298 177.2
[M]- 328.15408 177.2
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.