CID 489670

Chembl3142666

Structural Information

Molecular Formula
C9H12ClN5O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C(C(C(=O)NC2=O)Cl)N=[N+]=[N-])CO)O
InChI
InChI=1S/C9H12ClN5O5/c10-6-7(13-14-11)15(9(19)12-8(6)18)5-1-3(17)4(2-16)20-5/h3-7,16-17H,1-2H2,(H,12,18,19)/t3-,4+,5+,6?,7?/m0/s1
InChIKey
VYMPYTLUKYXYBC-YXLNOIRLSA-N
Compound name
6-azido-5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

305.0527 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.05998 167.7
[M+Na]+ 328.04192 173.6
[M-H]- 304.04542 170.8
[M+NH4]+ 323.08652 179.0
[M+K]+ 344.01586 165.6
[M+H-H2O]+ 288.04996 165.1
[M+HCOO]- 350.05090 182.3
[M+CH3COO]- 364.06655 196.6
[M+Na-2H]- 326.02737 170.9
[M]+ 305.05215 162.1
[M]- 305.05325 162.1
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