CID 474354

Nsc687372

Structural Information

Molecular Formula
C14H16N8O4
SMILES
CC1=CN(C(=O)N=C1N2C=NC=N2)[C@H]3C[C@@H]([C@H](O3)COC(=O)C)N=[N+]=[N-]
InChI
InChI=1S/C14H16N8O4/c1-8-4-21(14(24)18-13(8)22-7-16-6-17-22)12-3-10(19-20-15)11(26-12)5-25-9(2)23/h4,6-7,10-12H,3,5H2,1-2H3/t10-,11+,12+/m0/s1
InChIKey
MHODAINRPIQHQG-QJPTWQEYSA-N
Compound name
[(2S,3S,5R)-3-azido-5-[5-methyl-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

360.12946 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.13674 181.9
[M+Na]+ 383.11868 189.2
[M-H]- 359.12218 190.1
[M+NH4]+ 378.16328 189.7
[M+K]+ 399.09262 182.6
[M+H-H2O]+ 343.12672 174.7
[M+HCOO]- 405.12766 205.1
[M+CH3COO]- 419.14331 215.4
[M+Na-2H]- 381.10413 186.8
[M]+ 360.12891 182.6
[M]- 360.13001 182.6
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