CID 135480634

Chembl55430

Structural Information

Molecular Formula

C₁₀H₇IN₄O₃

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C2=C(C(=O)NC(=N2)N)I

InChI

InChI=1S/C10H7IN4O3/c11-7-8(13-10(12)14-9(7)16)5-2-1-3-6(4-5)15(17)18/h1-4H,(H3,12,13,14,16)

InChIKey

VXTXTXSPZIZKTK-UHFFFAOYSA-N

Compound name

2-amino-5-iodo-4-(3-nitrophenyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 18
Patents: 357.9563 Da
Monoisotopic Mass: 0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	358.963576	165.8
[M+Na]+	380.945518	167.3
[M-H]-	356.949024	162.2
[M+NH4]+	375.990123	173.6
[M+K]+	396.919458	164.7
[M+H-H2O]+	340.953560	157.8
[M+HCOO]-	402.954501	183.4
[M+CH3COO]-	416.970151	195.2
[M+Na-2H]-	378.930966	160.9
[M]+	357.95575142	159.3
[M]-	357.95684858	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe