CID 135435142

Chembl54654

Structural Information

Molecular Formula
C16H12IN3O
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=C(C(=O)NC(=N3)N)I
InChI
InChI=1S/C16H12IN3O/c17-13-14(19-16(18)20-15(13)21)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H3,18,19,20,21)
InChIKey
PJLFPHVHIYHMOS-UHFFFAOYSA-N
Compound name
2-amino-5-iodo-4-(4-phenylphenyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.0025 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.00978 173.9
[M+Na]+ 411.99172 176.0
[M-H]- 387.99522 172.3
[M+NH4]+ 407.03632 181.0
[M+K]+ 427.96566 174.8
[M+H-H2O]+ 371.99976 160.3
[M+HCOO]- 434.00070 189.9
[M+CH3COO]- 448.01635 180.3
[M+Na-2H]- 409.97717 167.3
[M]+ 389.00195 168.1
[M]- 389.00305 168.1
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.