CID 619776

45774-47-8

Structural Information

Molecular Formula
C5H5IN2O2
SMILES
CN1C=C(C(=O)NC1=O)I
InChI
InChI=1S/C5H5IN2O2/c1-8-2-3(6)4(9)7-5(8)10/h2H,1H3,(H,7,9,10)
InChIKey
VQCQTJWSCCBUFL-UHFFFAOYSA-N
Compound name
5-iodo-1-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

251.93958 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.94686 129.7
[M+Na]+ 274.92880 134.2
[M-H]- 250.93230 123.7
[M+NH4]+ 269.97340 143.6
[M+K]+ 290.90274 137.5
[M+H-H2O]+ 234.93684 120.2
[M+HCOO]- 296.93778 147.0
[M+CH3COO]- 310.95343 179.9
[M+Na-2H]- 272.91425 125.1
[M]+ 251.93903 127.6
[M]- 251.94013 127.6
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