CID 451454

3'-i-ddu

Structural Information

Molecular Formula
C9H11IN2O4
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)CO)I
InChI
InChI=1S/C9H11IN2O4/c10-5-3-8(16-6(5)4-13)12-2-1-7(14)11-9(12)15/h1-2,5-6,8,13H,3-4H2,(H,11,14,15)/t5-,6+,8+/m0/s1
InChIKey
HPCFWQGGUBDFHS-SHYZEUOFSA-N
Compound name
1-[(2R,4S,5R)-5-(hydroxymethyl)-4-iodooxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

337.97635 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.98363 155.1
[M+Na]+ 360.96557 157.3
[M-H]- 336.96907 150.8
[M+NH4]+ 356.01017 165.0
[M+K]+ 376.93951 160.6
[M+H-H2O]+ 320.97361 144.5
[M+HCOO]- 382.97455 168.4
[M+CH3COO]- 396.99020 191.0
[M+Na-2H]- 358.95102 145.9
[M]+ 337.97580 151.6
[M]- 337.97690 151.6
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