CID 6410508

Dtxsid80214860

Structural Information

Molecular Formula
C22H22N6O3
SMILES
CN1CCN(CC1)C2=C3C(=CN=N2)OC4=C(N3CC5=CC=CC=C5)C=CC(=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H22N6O3/c1-25-9-11-26(12-10-25)22-21-20(14-23-24-22)31-19-13-17(28(29)30)7-8-18(19)27(21)15-16-5-3-2-4-6-16/h2-8,13-14H,9-12,15H2,1H3
InChIKey
JHMMNEFPMFZVCD-UHFFFAOYSA-N
Compound name
10-benzyl-1-(4-methylpiperazin-1-yl)-7-nitropyridazino[4,5-b][1,4]benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.17532 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.18260 201.8
[M+Na]+ 441.16454 206.1
[M-H]- 417.16804 205.9
[M+NH4]+ 436.20914 203.3
[M+K]+ 457.13848 195.8
[M+H-H2O]+ 401.17258 190.7
[M+HCOO]- 463.17352 210.8
[M+CH3COO]- 477.18917 222.8
[M+Na-2H]- 439.14999 208.6
[M]+ 418.17477 196.6
[M]- 418.17587 196.6
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.