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]+ 226.097486 150.0
[M+Na]+ 248.079428 160.3
[M-H]- 224.082934 149.9
[M+NH4]+ 243.124033 164.9
[M+K]+ 264.053368 152.3
[M+H-H2O]+ 208.087470 135.8
[M+HCOO]- 270.088411 161.7
[M+CH3COO]- 284.104061 159.4
[M+Na-2H]- 246.064876 156.0
[M]+ 225.08966142 140.6
[M]- 225.09075858 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

literature stripe

Patent stripe

patents stripe