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]+ 378.192456 192.7
[M+Na]+ 400.174398 199.8
[M-H]- 376.177904 199.2
[M+NH4]+ 395.219003 197.9
[M+K]+ 416.148338 198.1
[M+H-H2O]+ 360.182440 178.9
[M+HCOO]- 422.183381 202.0
[M+CH3COO]- 436.199031 200.0
[M+Na-2H]- 398.159846 194.0
[M]+ 377.18463142 188.9
[M]- 377.18572858 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.