CID 455412

5cl-6aza-ddc

Structural Information

Molecular Formula
C9H12ClN3O3
SMILES
C1C[C@@H](O[C@@H]1CO)N2C(=O)C=C(C(=N2)Cl)N
InChI
InChI=1S/C9H12ClN3O3/c10-9-6(11)3-7(15)13(12-9)8-2-1-5(4-14)16-8/h3,5,8,14H,1-2,4,11H2/t5-,8+/m0/s1
InChIKey
SEKUSAPFAQZYLH-YLWLKBPMSA-N
Compound name
5-amino-6-chloro-2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]pyridazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.05672 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.06400 151.7
[M+Na]+ 268.04594 161.5
[M-H]- 244.04944 155.2
[M+NH4]+ 263.09054 166.9
[M+K]+ 284.01988 157.9
[M+H-H2O]+ 228.05398 144.7
[M+HCOO]- 290.05492 167.0
[M+CH3COO]- 304.07057 188.9
[M+Na-2H]- 266.03139 154.0
[M]+ 245.05617 152.0
[M]- 245.05727 152.0
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.