CID 3074868

Isoxazolo(4,5-d)pyrimidine-3-carboxamide, 5-((4-methyl-1-piperazinyl)methyl)-7-phenyl-

Structural Information

Molecular Formula
C18H20N6O2
SMILES
CN1CCN(CC1)CC2=NC3=C(C(=N2)C4=CC=CC=C4)ON=C3C(=O)N
InChI
InChI=1S/C18H20N6O2/c1-23-7-9-24(10-8-23)11-13-20-14(12-5-3-2-4-6-12)17-15(21-13)16(18(19)25)22-26-17/h2-6H,7-11H2,1H3,(H2,19,25)
InChIKey
UCWQCMNUCBHBDL-UHFFFAOYSA-N
Compound name
5-[(4-methylpiperazin-1-yl)methyl]-7-phenyl-[1,2]oxazolo[4,5-d]pyrimidine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.16476 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.17204 185.4
[M+Na]+ 375.15398 193.5
[M-H]- 351.15748 190.0
[M+NH4]+ 370.19858 191.9
[M+K]+ 391.12792 188.1
[M+H-H2O]+ 335.16202 173.1
[M+HCOO]- 397.16296 199.4
[M+CH3COO]- 411.17861 193.8
[M+Na-2H]- 373.13943 187.4
[M]+ 352.16421 184.4
[M]- 352.16531 184.4
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.