CID 3008473

Schembl30881

Structural Information

Molecular Formula
C9H12N2O6
SMILES
C1=CN(C=C1[N+](=O)[O-])[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C9H12N2O6/c12-4-6-7(13)8(14)9(17-6)10-2-1-5(3-10)11(15)16/h1-3,6-9,12-14H,4H2/t6-,7-,8-,9-/m1/s1
InChIKey
YCESYCIZPBRSAM-FNCVBFRFSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(3-nitropyrrol-1-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

830
Patents

244.06953 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.07681 149.1
[M+Na]+ 267.05875 155.5
[M-H]- 243.06225 152.2
[M+NH4]+ 262.10335 164.5
[M+K]+ 283.03269 150.2
[M+H-H2O]+ 227.06679 148.2
[M+HCOO]- 289.06773 168.7
[M+CH3COO]- 303.08338 177.5
[M+Na-2H]- 265.04420 152.6
[M]+ 244.06898 146.4
[M]- 244.07008 146.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.