CID 6410571

Brn 1093886

Structural Information

Molecular Formula
C23H25N5O2
SMILES
CN1CCN(CC1)C2=NN=C3C(=C2)N(CC4=CC=CC=C4O3)C5=CC=C(C=C5)OC
InChI
InChI=1S/C23H25N5O2/c1-26-11-13-27(14-12-26)22-15-20-23(25-24-22)30-21-6-4-3-5-17(21)16-28(20)18-7-9-19(29-2)10-8-18/h3-10,15H,11-14,16H2,1-2H3
InChIKey
YBEJPRVFWILFMY-UHFFFAOYSA-N
Compound name
5-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-6H-pyridazino[3,4-b][1,4]benzoxazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.20084 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.20812 204.1
[M+Na]+ 426.19006 211.0
[M-H]- 402.19356 209.6
[M+NH4]+ 421.23466 207.8
[M+K]+ 442.16400 208.5
[M+H-H2O]+ 386.19810 189.0
[M+HCOO]- 448.19904 212.5
[M+CH3COO]- 462.21469 210.2
[M+Na-2H]- 424.17551 206.9
[M]+ 403.20029 199.7
[M]- 403.20139 199.7
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.