CID 135435156

Chembl300800

Structural Information

Molecular Formula
C12H12IN3O3
SMILES
COC1=CC(=CC(=C1)C2=C(C(=O)NC(=N2)N)I)OC
InChI
InChI=1S/C12H12IN3O3/c1-18-7-3-6(4-8(5-7)19-2)10-9(13)11(17)16-12(14)15-10/h3-5H,1-2H3,(H3,14,15,16,17)
InChIKey
OYIUBHYMNCFGDS-UHFFFAOYSA-N
Compound name
2-amino-4-(3,5-dimethoxyphenyl)-5-iodo-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.99234 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.99962 169.9
[M+Na]+ 395.98156 173.0
[M-H]- 371.98506 166.2
[M+NH4]+ 391.02616 178.3
[M+K]+ 411.95550 174.7
[M+H-H2O]+ 355.98960 157.6
[M+HCOO]- 417.99054 186.3
[M+CH3COO]- 432.00619 205.2
[M+Na-2H]- 393.96701 161.7
[M]+ 372.99179 168.4
[M]- 372.99289 168.4
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.