CID 24209071

7-benzoyl-4a,5,6,7-tetrahydropyrrolo(1,2-b)pyridazine-5-carbonitrile

Structural Information

Molecular Formula
C15H13N3O
SMILES
C1C(C2C=CC=NN2C1C(=O)C3=CC=CC=C3)C#N
InChI
InChI=1S/C15H13N3O/c16-10-12-9-14(18-13(12)7-4-8-17-18)15(19)11-5-2-1-3-6-11/h1-8,12-14H,9H2
InChIKey
HXILVIKQDQGNNX-UHFFFAOYSA-N
Compound name
7-benzoyl-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.10587 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.113146 158.6
[M+Na]+ 274.095088 168.2
[M-H]- 250.098594 161.3
[M+NH4]+ 269.139693 173.2
[M+K]+ 290.069028 161.0
[M+H-H2O]+ 234.103130 143.0
[M+HCOO]- 296.104071 173.5
[M+CH3COO]- 310.119721 168.2
[M+Na-2H]- 272.080536 161.1
[M]+ 251.10532142 151.2
[M]- 251.10641858 151.2
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

No patent data available for this compound.