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 207.2
[M+Na]+ 424.21078 214.8
[M-H]- 400.21428 212.8
[M+NH4]+ 419.25538 211.4
[M+K]+ 440.18472 211.4
[M+H-H2O]+ 384.21882 192.2
[M+HCOO]- 446.21976 215.2
[M+CH3COO]- 460.23541 213.4
[M+Na-2H]- 422.19623 208.6
[M]+ 401.22101 202.3
[M]- 401.22211 202.3
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.