CID 95162267

Dtxsid701354483

Structural Information

Molecular Formula

C₁₅H₁₃FN₄O₅

SMILES

CO/N=C(/C1=CC=CC=C1OC2=C(C(=O)NC=N2)F)\C3=NOCCO3

InChI

InChI=1S/C15H13FN4O5/c1-22-19-12(15-20-24-7-6-23-15)9-4-2-3-5-10(9)25-14-11(16)13(21)17-8-18-14/h2-5,8H,6-7H2,1H3,(H,17,18,21)/b19-12-

InChIKey

HGGMQELFVNXQAD-UNOMPAQXSA-N

Compound name

4-[2-[(Z)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoro-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 348.087 Da
Monoisotopic Mass: 1.8
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]+	349.094276	178.6
[M+Na]+	371.076218	185.9
[M-H]-	347.079724	184.4
[M+NH4]+	366.120823	183.6
[M+K]+	387.050158	184.3
[M+H-H2O]+	331.084260	165.7
[M+HCOO]-	393.085201	195.2
[M+CH3COO]-	407.100851	211.2
[M+Na-2H]-	369.061666	184.1
[M]+	348.08645142	179.5
[M]-	348.08754858	179.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.