CID 210546

21280-07-9

Structural Information

Molecular Formula
C20H20N4O2
SMILES
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=NC5=CC=CC=C54
InChI
InChI=1S/C20H20N4O2/c1-2-4-17-16(3-1)20(22-13-21-17)24-9-7-23(8-10-24)12-15-5-6-18-19(11-15)26-14-25-18/h1-6,11,13H,7-10,12,14H2
InChIKey
XDVWQBMTXLVGPY-UHFFFAOYSA-N
Compound name
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinazoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.15863 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16591 182.6
[M+Na]+ 371.14785 189.2
[M-H]- 347.15135 188.7
[M+NH4]+ 366.19245 190.1
[M+K]+ 387.12179 184.9
[M+H-H2O]+ 331.15589 169.9
[M+HCOO]- 393.15683 193.4
[M+CH3COO]- 407.17248 190.9
[M+Na-2H]- 369.13330 185.8
[M]+ 348.15808 180.2
[M]- 348.15918 180.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.