CID 3052618

Brn 0917670

Structural Information

Molecular Formula
C12H9N3O
SMILES
C1C2CC(=O)NN=C2C3=C1C=C(C=C3)C#N
InChI
InChI=1S/C12H9N3O/c13-6-7-1-2-10-8(3-7)4-9-5-11(16)14-15-12(9)10/h1-3,9H,4-5H2,(H,14,16)
InChIKey
CNTUYZBHRIWIQJ-UHFFFAOYSA-N
Compound name
3-oxo-2,4,4a,5-tetrahydroindeno[1,2-c]pyridazine-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

211.07455 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.081826 146.8
[M+Na]+ 234.063768 158.5
[M-H]- 210.067274 147.3
[M+NH4]+ 229.108373 164.1
[M+K]+ 250.037708 150.6
[M+H-H2O]+ 194.071810 133.1
[M+HCOO]- 256.072751 160.9
[M+CH3COO]- 270.088401 157.3
[M+Na-2H]- 232.049216 151.6
[M]+ 211.07400142 139.2
[M]- 211.07509858 139.2
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

patents stripe