CID 210553

21280-13-7

Structural Information

Molecular Formula
C17H20N4O2
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCCO3)C4=NC=CC=N4
InChI
InChI=1S/C17H20N4O2/c1-4-18-17(19-5-1)21-8-6-20(7-9-21)13-14-2-3-15-16(12-14)23-11-10-22-15/h1-5,12H,6-11,13H2
InChIKey
RKFZCBQJBDVROB-UHFFFAOYSA-N
Compound name
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

312.15863 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.16591 176.1
[M+Na]+ 335.14785 180.9
[M-H]- 311.15135 180.5
[M+NH4]+ 330.19245 182.0
[M+K]+ 351.12179 177.7
[M+H-H2O]+ 295.15589 162.7
[M+HCOO]- 357.15683 185.9
[M+CH3COO]- 371.17248 183.8
[M+Na-2H]- 333.13330 181.5
[M]+ 312.15808 171.3
[M]- 312.15918 171.3
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