CID 135480646

Chembl54870

Structural Information

Molecular Formula
C10H6Cl2IN3O
SMILES
C1=C(C=C(C=C1Cl)Cl)C2=C(C(=O)NC(=N2)N)I
InChI
InChI=1S/C10H6Cl2IN3O/c11-5-1-4(2-6(12)3-5)8-7(13)9(17)16-10(14)15-8/h1-3H,(H3,14,15,16,17)
InChIKey
QXOMUWHOYUICFL-UHFFFAOYSA-N
Compound name
2-amino-4-(3,5-dichlorophenyl)-5-iodo-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

380.89325 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.90053 159.2
[M+Na]+ 403.88247 164.4
[M-H]- 379.88597 154.8
[M+NH4]+ 398.92707 168.9
[M+K]+ 419.85641 162.8
[M+H-H2O]+ 363.89051 149.0
[M+HCOO]- 425.89145 166.9
[M+CH3COO]- 439.90710 166.8
[M+Na-2H]- 401.86792 151.7
[M]+ 380.89270 157.6
[M]- 380.89380 157.6
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.