CID 14281

5-iodocytosine

Structural Information

Molecular Formula
C4H4IN3O
SMILES
C1=NC(=O)NC(=C1I)N
InChI
InChI=1S/C4H4IN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
InChIKey
UFVWJVAMULFOMC-UHFFFAOYSA-N
Compound name
6-amino-5-iodo-1H-pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

3992
Patents

236.93991 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.94719 132.0
[M+Na]+ 259.92913 135.0
[M-H]- 235.93263 125.3
[M+NH4]+ 254.97373 145.6
[M+K]+ 275.90307 138.1
[M+H-H2O]+ 219.93717 122.0
[M+HCOO]- 281.93811 149.5
[M+CH3COO]- 295.95376 178.7
[M+Na-2H]- 257.91458 127.5
[M]+ 236.93936 126.7
[M]- 236.94046 126.7
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