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

literature stripe

Patent stripe

patents stripe