CID 135467448

7752-74-1

Structural Information

Molecular Formula
C5H5IN2O
SMILES
CC1=C(C(=O)NC=N1)I
InChI
InChI=1S/C5H5IN2O/c1-3-4(6)5(9)8-2-7-3/h2H,1H3,(H,7,8,9)
InChIKey
XHNGJGWIEPTDEH-UHFFFAOYSA-N
Compound name
5-iodo-4-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

235.94466 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.951936 127.7
[M+Na]+ 258.933878 131.2
[M-H]- 234.937384 121.3
[M+NH4]+ 253.978483 142.1
[M+K]+ 274.907818 134.6
[M+H-H2O]+ 218.941920 118.1
[M+HCOO]- 280.942861 144.7
[M+CH3COO]- 294.958511 177.6
[M+Na-2H]- 256.919326 123.8
[M]+ 235.94411142 124.5
[M]- 235.94520858 124.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe