CID 6410568

70301-53-0

Structural Information

Molecular Formula
C21H23N5O2
SMILES
CN1CCN(CC1)C2=NN=C3C(=C2)N(CC4=CC=CC=C4O3)CC5=CC=CO5
InChI
InChI=1S/C21H23N5O2/c1-24-8-10-25(11-9-24)20-13-18-21(23-22-20)28-19-7-3-2-5-16(19)14-26(18)15-17-6-4-12-27-17/h2-7,12-13H,8-11,14-15H2,1H3
InChIKey
NPTXJHQODWVAKD-UHFFFAOYSA-N
Compound name
5-(furan-2-ylmethyl)-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

377.18518 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.19246 192.7
[M+Na]+ 400.17440 199.8
[M-H]- 376.17790 199.2
[M+NH4]+ 395.21900 197.9
[M+K]+ 416.14834 198.1
[M+H-H2O]+ 360.18244 178.9
[M+HCOO]- 422.18338 202.0
[M+CH3COO]- 436.19903 200.0
[M+Na-2H]- 398.15985 194.0
[M]+ 377.18463 188.9
[M]- 377.18573 188.9
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.