CID 12285744

60458-95-9

Structural Information

Molecular Formula

C₁₀H₁₁N₃O₆

SMILES

COC(=O)/C=C(\C(=O)OC)/NC1=CNC(=O)NC1=O

InChI

InChI=1S/C10H11N3O6/c1-18-7(14)3-5(9(16)19-2)12-6-4-11-10(17)13-8(6)15/h3-4,12H,1-2H3,(H2,11,13,15,17)/b5-3+

InChIKey

VAOSHIBRYOHCAY-HWKANZROSA-N

Compound name

dimethyl (E)-2-[(2,4-dioxo-1H-pyrimidin-5-yl)amino]but-2-enedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 269.0648 Da
Monoisotopic Mass: -0.2
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]+	270.07208	154.0
[M+Na]+	292.05402	161.2
[M-H]-	268.05752	152.8
[M+NH4]+	287.09862	165.7
[M+K]+	308.02796	159.0
[M+H-H2O]+	252.06206	146.3
[M+HCOO]-	314.06300	172.9
[M+CH3COO]-	328.07865	191.9
[M+Na-2H]-	290.03947	156.4
[M]+	269.06425	154.5
[M]-	269.06535	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe