CID 208900

Aranose

Structural Information

Molecular Formula
C7H13N3O6
SMILES
CN(C(=O)N[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)N=O
InChI
InChI=1S/C7H13N3O6/c1-10(9-15)7(14)8-6-5(13)4(12)3(11)2-16-6/h3-6,11-13H,2H2,1H3,(H,8,14)/t3-,4-,5+,6+/m0/s1
InChIKey
BADMGRJDJPQBLS-UNTFVMJOSA-N
Compound name
1-methyl-1-nitroso-3-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

516
Patents

235.08043 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.08771 147.4
[M+Na]+ 258.06965 151.9
[M-H]- 234.07315 150.3
[M+NH4]+ 253.11425 162.0
[M+K]+ 274.04359 154.3
[M+H-H2O]+ 218.07769 140.5
[M+HCOO]- 280.07863 168.3
[M+CH3COO]- 294.09428 195.3
[M+Na-2H]- 256.05510 150.8
[M]+ 235.07988 145.7
[M]- 235.08098 145.7
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