CID 451780

3'-az-5-cl-ddc

Structural Information

Molecular Formula
C9H11ClN6O3
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)Cl)CO)N=[N+]=[N-]
InChI
InChI=1S/C9H11ClN6O3/c10-4-2-16(9(18)13-8(4)11)7-1-5(14-15-12)6(3-17)19-7/h2,5-7,17H,1,3H2,(H2,11,13,18)/t5-,6+,7+/m0/s1
InChIKey
KZWNMZZXEWOPAS-RRKCRQDMSA-N
Compound name
4-amino-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

286.0581 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.06538 163.5
[M+Na]+ 309.04732 171.6
[M-H]- 285.05082 169.5
[M+NH4]+ 304.09192 176.7
[M+K]+ 325.02126 163.7
[M+H-H2O]+ 269.05536 159.6
[M+HCOO]- 331.05630 185.1
[M+CH3COO]- 345.07195 199.8
[M+Na-2H]- 307.03277 169.8
[M]+ 286.05755 161.6
[M]- 286.05865 161.6
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

patents stripe