CID 135435152

Chembl58821

Structural Information

Molecular Formula
C17H14IN3O2
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=C(C(=O)NC(=N3)N)I
InChI
InChI=1S/C17H14IN3O2/c18-14-15(20-17(19)21-16(14)22)12-6-8-13(9-7-12)23-10-11-4-2-1-3-5-11/h1-9H,10H2,(H3,19,20,21,22)
InChIKey
DXJHBDJPYNEMSI-UHFFFAOYSA-N
Compound name
2-amino-5-iodo-4-(4-phenylmethoxyphenyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.01306 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.02034 182.9
[M+Na]+ 442.00228 184.3
[M-H]- 418.00578 181.1
[M+NH4]+ 437.04688 188.6
[M+K]+ 457.97622 183.6
[M+H-H2O]+ 402.01032 168.8
[M+HCOO]- 464.01126 198.6
[M+CH3COO]- 478.02691 188.6
[M+Na-2H]- 439.98773 175.6
[M]+ 419.01251 178.6
[M]- 419.01361 178.6
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.