CID 451372

111495-95-5

Structural Information

Molecular Formula
C11H12N6O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)OCC#N)CO)N=[N+]=[N-]
InChI
InChI=1S/C11H12N6O5/c12-1-2-21-7-4-17(11(20)14-10(7)19)9-3-6(15-16-13)8(5-18)22-9/h4,6,8-9,18H,2-3,5H2,(H,14,19,20)/t6-,8+,9+/m0/s1
InChIKey
ZBUCRYGAWXPNSN-NBEYISGCSA-N
Compound name
2-[1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]oxyacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

308.0869 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09418 167.4
[M+Na]+ 331.07612 175.4
[M-H]- 307.07962 170.6
[M+NH4]+ 326.12072 176.6
[M+K]+ 347.05006 168.8
[M+H-H2O]+ 291.08416 155.2
[M+HCOO]- 353.08510 187.2
[M+CH3COO]- 367.10075 210.5
[M+Na-2H]- 329.06157 172.8
[M]+ 308.08635 160.4
[M]- 308.08745 160.4
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