CID 512017

3993-79-1

Structural Information

Molecular Formula
C4H4IN3O
SMILES
C1=C(C(=O)NC(=N1)N)I
InChI
InChI=1S/C4H4IN3O/c5-2-1-7-4(6)8-3(2)9/h1H,(H3,6,7,8,9)
InChIKey
COBXLVJRFXFFSL-UHFFFAOYSA-N
Compound name
2-amino-5-iodo-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

236.93991 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.947186 132.0
[M+Na]+ 259.929128 135.0
[M-H]- 235.932634 125.3
[M+NH4]+ 254.973733 145.6
[M+K]+ 275.903068 138.1
[M+H-H2O]+ 219.937170 122.0
[M+HCOO]- 281.938111 149.5
[M+CH3COO]- 295.953761 178.7
[M+Na-2H]- 257.914576 127.5
[M]+ 236.93936142 126.7
[M]- 236.94045858 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