CID 59717171

871700-22-0

Structural Information

Molecular Formula
C14H13FIN3O2
SMILES
CNC1=CC(=O)N(C(=O)N1C2=C(C=C(C=C2)I)F)C3CC3
InChI
InChI=1S/C14H13FIN3O2/c1-17-12-7-13(20)18(9-3-4-9)14(21)19(12)11-5-2-8(16)6-10(11)15/h2,5-7,9,17H,3-4H2,1H3
InChIKey
MALTZCVPKJAUOE-UHFFFAOYSA-N
Compound name
3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6-(methylamino)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

401.00366 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.01094 172.4
[M+Na]+ 423.99288 178.2
[M-H]- 399.99638 172.8
[M+NH4]+ 419.03748 176.7
[M+K]+ 439.96682 177.2
[M+H-H2O]+ 384.00092 159.2
[M+HCOO]- 446.00186 189.9
[M+CH3COO]- 460.01751 215.1
[M+Na-2H]- 421.97833 164.5
[M]+ 401.00311 172.8
[M]- 401.00421 172.8
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