CID 125511586

4-{5h,6h,7h,8h-pyrido[4,3-c]pyridazin-3-yl}-1,4-oxazepane

Structural Information

Molecular Formula
C12H18N4O
SMILES
C1CN(CCOC1)C2=NN=C3CCNCC3=C2
InChI
InChI=1S/C12H18N4O/c1-4-16(5-7-17-6-1)12-8-10-9-13-3-2-11(10)14-15-12/h8,13H,1-7,9H2
InChIKey
INZABVVKIMZNRV-UHFFFAOYSA-N
Compound name
4-(5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3-yl)-1,4-oxazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.14806 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.15534 153.4
[M+Na]+ 257.13728 157.1
[M-H]- 233.14078 154.4
[M+NH4]+ 252.18188 163.2
[M+K]+ 273.11122 157.4
[M+H-H2O]+ 217.14532 141.7
[M+HCOO]- 279.14626 163.3
[M+CH3COO]- 293.16191 161.6
[M+Na-2H]- 255.12273 159.1
[M]+ 234.14751 143.3
[M]- 234.14861 143.3
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.