CID 135435135

Chembl53456

Structural Information

Molecular Formula
C14H16IN3O3
SMILES
CCOCCOC1=CC=CC(=C1)C2=C(C(=O)NC(=N2)N)I
InChI
InChI=1S/C14H16IN3O3/c1-2-20-6-7-21-10-5-3-4-9(8-10)12-11(15)13(19)18-14(16)17-12/h3-5,8H,2,6-7H2,1H3,(H3,16,17,18,19)
InChIKey
OWHURCNWRZAILY-UHFFFAOYSA-N
Compound name
2-amino-4-[3-(2-ethoxyethoxy)phenyl]-5-iodo-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.02365 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.03093 179.5
[M+Na]+ 424.01287 180.8
[M-H]- 400.01637 175.0
[M+NH4]+ 419.05747 186.5
[M+K]+ 439.98681 182.0
[M+H-H2O]+ 384.02091 166.5
[M+HCOO]- 446.02185 195.2
[M+CH3COO]- 460.03750 209.6
[M+Na-2H]- 421.99832 170.9
[M]+ 401.02310 178.2
[M]- 401.02420 178.2
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

No patent data available for this compound.