CID 452074

Heiu

Structural Information

Molecular Formula

C₇H₉IN₂O₄

SMILES

C1=C(N(C(=O)NC1=O)COCCO)I

InChI

InChI=1S/C7H9IN2O4/c8-5-3-6(12)9-7(13)10(5)4-14-2-1-11/h3,11H,1-2,4H2,(H,9,12,13)

InChIKey

QTJFTAKEXZDOEP-UHFFFAOYSA-N

Compound name

1-(2-hydroxyethoxymethyl)-6-iodopyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
Patents: 311.9607 Da
Monoisotopic Mass: -0.9
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]+	312.96798	149.4
[M+Na]+	334.94992	152.3
[M-H]-	310.95342	141.7
[M+NH4]+	329.99452	160.1
[M+K]+	350.92386	155.2
[M+H-H2O]+	294.95796	139.0
[M+HCOO]-	356.95890	164.8
[M+CH3COO]-	370.97455	187.4
[M+Na-2H]-	332.93537	142.8
[M]+	311.96015	148.7
[M]-	311.96125	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe