CID 15954383

78097-08-2

Structural Information

Molecular Formula

C₉H₁₁IN₂O₅

SMILES

CC(=O)OCCOCN1C=C(C(=O)NC1=O)I

InChI

InChI=1S/C9H11IN2O5/c1-6(13)17-3-2-16-5-12-4-7(10)8(14)11-9(12)15/h4H,2-3,5H2,1H3,(H,11,14,15)

InChIKey

PQMMBDHYPCKLIQ-UHFFFAOYSA-N

Compound name

2-[(5-iodo-2,4-dioxopyrimidin-1-yl)methoxy]ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 353.97128 Da
Monoisotopic Mass: -0.3
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]+	354.97856	158.7
[M+Na]+	376.96050	161.0
[M-H]-	352.96400	152.1
[M+NH4]+	372.00510	168.2
[M+K]+	392.93444	164.9
[M+H-H2O]+	336.96854	147.6
[M+HCOO]-	398.96948	174.3
[M+CH3COO]-	412.98513	196.8
[M+Na-2H]-	374.94595	150.6
[M]+	353.97073	160.4
[M]-	353.97183	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe