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]+ 212.08183 146.8
[M+Na]+ 234.06377 158.5
[M-H]- 210.06727 147.3
[M+NH4]+ 229.10837 164.1
[M+K]+ 250.03771 150.6
[M+H-H2O]+ 194.07181 133.1
[M+HCOO]- 256.07275 160.9
[M+CH3COO]- 270.08840 157.3
[M+Na-2H]- 232.04922 151.6
[M]+ 211.07400 139.2
[M]- 211.07510 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