CID 43583812

1156362-84-3

Structural Information

Molecular Formula
C13H12N2O3
SMILES
C1COC2=C(C=C(C=C2)C3=NNC(=O)C=C3)OC1
InChI
InChI=1S/C13H12N2O3/c16-13-5-3-10(14-15-13)9-2-4-11-12(8-9)18-7-1-6-17-11/h2-5,8H,1,6-7H2,(H,15,16)
InChIKey
RVMURJQGOYVPNA-UHFFFAOYSA-N
Compound name
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyridazin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.0848 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.09208 150.6
[M+Na]+ 267.07402 157.7
[M-H]- 243.07752 156.5
[M+NH4]+ 262.11862 161.9
[M+K]+ 283.04796 159.9
[M+H-H2O]+ 227.08206 142.3
[M+HCOO]- 289.08300 166.6
[M+CH3COO]- 303.09865 161.8
[M+Na-2H]- 265.05947 159.0
[M]+ 244.08425 147.0
[M]- 244.08535 147.0
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.