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]+ 313.165906 176.1
[M+Na]+ 335.147848 180.9
[M-H]- 311.151354 180.5
[M+NH4]+ 330.192453 182.0
[M+K]+ 351.121788 177.7
[M+H-H2O]+ 295.155890 162.7
[M+HCOO]- 357.156831 185.9
[M+CH3COO]- 371.172481 183.8
[M+Na-2H]- 333.133296 181.5
[M]+ 312.15808142 171.3
[M]- 312.15917858 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