CID 9903172

3'-deoxy-5-iodocytidine

Structural Information

Molecular Formula
C9H12IN3O4
SMILES
C1[C@H](O[C@H]([C@@H]1O)N2C=C(C(=NC2=O)N)I)CO
InChI
InChI=1S/C9H12IN3O4/c10-5-2-13(9(16)12-7(5)11)8-6(15)1-4(3-14)17-8/h2,4,6,8,14-15H,1,3H2,(H2,11,12,16)/t4-,6+,8+/m0/s1
InChIKey
NXLFLGVYYFJKIX-CVTKMRTPSA-N
Compound name
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

30
Patents

352.98724 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.99452 164.4
[M+Na]+ 375.97646 166.3
[M-H]- 351.97996 160.1
[M+NH4]+ 371.02106 173.4
[M+K]+ 391.95040 169.7
[M+H-H2O]+ 335.98450 153.5
[M+HCOO]- 397.98544 177.8
[M+CH3COO]- 412.00109 197.4
[M+Na-2H]- 373.96191 153.7
[M]+ 352.98669 160.3
[M]- 352.98779 160.3
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