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]+ 349.165906 182.6
[M+Na]+ 371.147848 189.2
[M-H]- 347.151354 188.7
[M+NH4]+ 366.192453 190.1
[M+K]+ 387.121788 184.9
[M+H-H2O]+ 331.155890 169.9
[M+HCOO]- 393.156831 193.4
[M+CH3COO]- 407.172481 190.9
[M+Na-2H]- 369.133296 185.8
[M]+ 348.15808142 180.2
[M]- 348.15917858 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.