CID 6410573

70301-68-7

Structural Information

Molecular Formula
C24H27N5O
SMILES
CC1=C(C=C(C=C1)N2CC3=CC=CC=C3OC4=NN=C(C=C42)N5CCN(CC5)C)C
InChI
InChI=1S/C24H27N5O/c1-17-8-9-20(14-18(17)2)29-16-19-6-4-5-7-22(19)30-24-21(29)15-23(25-26-24)28-12-10-27(3)11-13-28/h4-9,14-15H,10-13,16H2,1-3H3
InChIKey
GTBPYVUCKNARMI-UHFFFAOYSA-N
Compound name
5-(3,4-dimethylphenyl)-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

401.22156 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.22884 208.9
[M+Na]+ 424.21078 224.0
[M+NH4]+ 419.25538 215.2
[M+K]+ 440.18472 215.9
[M-H]- 400.21428 215.0
[M+Na-2H]- 422.19623 214.6
[M]+ 401.22101 213.0
[M]- 401.22211 213.0
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.