CID 135435129

Chembl54987

Structural Information

Molecular Formula
C12H12IN3O2
SMILES
CCOC1=CC=CC(=C1)C2=C(C(=O)NC(=N2)N)I
InChI
InChI=1S/C12H12IN3O2/c1-2-18-8-5-3-4-7(6-8)10-9(13)11(17)16-12(14)15-10/h3-6H,2H2,1H3,(H3,14,15,16,17)
InChIKey
JDPGYTWVLPGNFE-UHFFFAOYSA-N
Compound name
2-amino-4-(3-ethoxyphenyl)-5-iodo-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.9974 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.00468 166.1
[M+Na]+ 379.98662 168.5
[M-H]- 355.99012 162.0
[M+NH4]+ 375.03122 175.0
[M+K]+ 395.96056 169.5
[M+H-H2O]+ 339.99466 153.8
[M+HCOO]- 401.99560 182.4
[M+CH3COO]- 416.01125 201.9
[M+Na-2H]- 377.97207 158.6
[M]+ 356.99685 162.9
[M]- 356.99795 162.9
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.