CID 135480632

Chembl300684

Structural Information

Molecular Formula
C10H7ClIN3O
SMILES
C1=CC(=CC(=C1)Cl)C2=C(C(=O)NC(=N2)N)I
InChI
InChI=1S/C10H7ClIN3O/c11-6-3-1-2-5(4-6)8-7(12)9(16)15-10(13)14-8/h1-4H,(H3,13,14,15,16)
InChIKey
DXBYKELYJFUZHI-UHFFFAOYSA-N
Compound name
2-amino-4-(3-chlorophenyl)-5-iodo-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

346.93225 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.93953 156.2
[M+Na]+ 369.92147 160.3
[M-H]- 345.92497 152.2
[M+NH4]+ 364.96607 166.5
[M+K]+ 385.89541 159.7
[M+H-H2O]+ 329.92951 145.2
[M+HCOO]- 391.93045 168.7
[M+CH3COO]- 405.94610 164.1
[M+Na-2H]- 367.90692 149.8
[M]+ 346.93170 153.1
[M]- 346.93280 153.1
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

patents stripe