CID 381334

Nsc667855

Structural Information

Molecular Formula

C₁₃H₁₇N₃O₆

SMILES

CCOC(=O)N1CC2C(O1)CC(O2)N3C=C(C(=O)NC3=O)C

InChI

InChI=1S/C13H17N3O6/c1-3-20-13(19)16-6-9-8(22-16)4-10(21-9)15-5-7(2)11(17)14-12(15)18/h5,8-10H,3-4,6H2,1-2H3,(H,14,17,18)

InChIKey

PDQYOGFGOAYGMK-UHFFFAOYSA-N

Compound name

ethyl 5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3a,5,6,6a-tetrahydro-3H-furo[2,3-d][1,2]oxazole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.11172 Da
Monoisotopic Mass: 0.0
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]+	312.118996	167.8
[M+Na]+	334.100938	177.0
[M-H]-	310.104444	172.4
[M+NH4]+	329.145543	179.9
[M+K]+	350.074878	176.4
[M+H-H2O]+	294.108980	161.1
[M+HCOO]-	356.109921	182.7
[M+CH3COO]-	370.125571	200.6
[M+Na-2H]-	332.086386	167.1
[M]+	311.11117142	171.3
[M]-	311.11226858	171.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.