CID 135435133

Chembl52253

Structural Information

Molecular Formula
C13H14IN3O2
SMILES
CCCOC1=CC=CC(=C1)C2=C(C(=O)NC(=N2)N)I
InChI
InChI=1S/C13H14IN3O2/c1-2-6-19-9-5-3-4-8(7-9)11-10(14)12(18)17-13(15)16-11/h3-5,7H,2,6H2,1H3,(H3,15,16,17,18)
InChIKey
MGQWBXPLFVFZOW-UHFFFAOYSA-N
Compound name
2-amino-5-iodo-4-(3-propoxyphenyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.01306 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.02034 170.8
[M+Na]+ 394.00228 172.7
[M-H]- 370.00578 166.5
[M+NH4]+ 389.04688 179.1
[M+K]+ 409.97622 173.6
[M+H-H2O]+ 354.01032 158.3
[M+HCOO]- 416.01126 186.7
[M+CH3COO]- 430.02691 204.7
[M+Na-2H]- 391.98773 162.8
[M]+ 371.01251 167.9
[M]- 371.01361 167.9
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.