CID 6410570

Pyridazino(3,4-b)(1,4)benzoxazepine, 10,11-dihydro-2-(4-methyl-1-piperazinyl)-11-(p-tolyl)-

Structural Information

Molecular Formula
C23H25N5O
SMILES
CC1=CC=C(C=C1)N2CC3=CC=CC=C3OC4=NN=C(C=C42)N5CCN(CC5)C
InChI
InChI=1S/C23H25N5O/c1-17-7-9-19(10-8-17)28-16-18-5-3-4-6-21(18)29-23-20(28)15-22(24-25-23)27-13-11-26(2)12-14-27/h3-10,15H,11-14,16H2,1-2H3
InChIKey
RTOJFJAINJJJLM-UHFFFAOYSA-N
Compound name
5-(4-methylphenyl)-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

387.2059 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.21318 201.5
[M+Na]+ 410.19512 208.8
[M-H]- 386.19862 207.0
[M+NH4]+ 405.23972 206.0
[M+K]+ 426.16906 205.4
[M+H-H2O]+ 370.20316 186.6
[M+HCOO]- 432.20410 209.9
[M+CH3COO]- 446.21975 207.9
[M+Na-2H]- 408.18057 204.2
[M]+ 387.20535 195.9
[M]- 387.20645 195.9
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.