CID 3078592

Brn 4257831

Structural Information

Molecular Formula
C13H11N3O
SMILES
C1CC2=C(C=CC(=C2)C#N)C3=NNC(=O)CC31
InChI
InChI=1S/C13H11N3O/c14-7-8-1-4-11-9(5-8)2-3-10-6-12(17)15-16-13(10)11/h1,4-5,10H,2-3,6H2,(H,15,17)
InChIKey
QLBDZFYFCZJNTM-UHFFFAOYSA-N
Compound name
3-oxo-4,4a,5,6-tetrahydro-2H-benzo[h]cinnoline-8-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

225.09021 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.09749 150.0
[M+Na]+ 248.07943 160.3
[M-H]- 224.08293 149.9
[M+NH4]+ 243.12403 164.9
[M+K]+ 264.05337 152.3
[M+H-H2O]+ 208.08747 135.8
[M+HCOO]- 270.08841 161.7
[M+CH3COO]- 284.10406 159.4
[M+Na-2H]- 246.06488 156.0
[M]+ 225.08966 140.6
[M]- 225.09076 140.6
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.