CID 125511586

2059956-11-3

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]+ 235.155336 153.4
[M+Na]+ 257.137278 157.1
[M-H]- 233.140784 154.4
[M+NH4]+ 252.181883 163.2
[M+K]+ 273.111218 157.4
[M+H-H2O]+ 217.145320 141.7
[M+HCOO]- 279.146261 163.3
[M+CH3COO]- 293.161911 161.6
[M+Na-2H]- 255.122726 159.1
[M]+ 234.14751142 143.3
[M]- 234.14860858 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.