CID 5287789

3-amino-3-benzyl-9-carboxamide[4.3.0]bicyclo-1,6-diazanonan-2-one

Structural Information

Molecular Formula
C15H19N3O2
SMILES
C1CN2CC[C@](C(=O)N2[C@@H]1C=O)(CC3=CC=CC=C3)N
InChI
InChI=1S/C15H19N3O2/c16-15(10-12-4-2-1-3-5-12)7-9-17-8-6-13(11-19)18(17)14(15)20/h1-5,11,13H,6-10,16H2/t13-,15+/m0/s1
InChIKey
JVDDTUQPPBUQDD-DZGCQCFKSA-N
Compound name
(3S,6S)-6-amino-6-benzyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.14774 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.15502 163.5
[M+Na]+ 296.13696 170.2
[M-H]- 272.14046 167.4
[M+NH4]+ 291.18156 181.0
[M+K]+ 312.11090 165.7
[M+H-H2O]+ 256.14500 155.0
[M+HCOO]- 318.14594 180.9
[M+CH3COO]- 332.16159 199.1
[M+Na-2H]- 294.12241 165.8
[M]+ 273.14719 159.0
[M]- 273.14829 159.0
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

No patent data available for this compound.