CID 3041230

Brn 0825456

Structural Information

Molecular Formula

C₁₂H₁₅N₃O₄

SMILES

CC1=C(C2=C(N1)N(C(=O)N(C2=O)C)C)CC(=O)OC

InChI

InChI=1S/C12H15N3O4/c1-6-7(5-8(16)19-4)9-10(13-6)14(2)12(18)15(3)11(9)17/h13H,5H2,1-4H3

InChIKey

QKSGKHATORXZQN-UHFFFAOYSA-N

Compound name

methyl 2-(1,3,6-trimethyl-2,4-dioxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 265.10626 Da
Monoisotopic Mass: 0.1
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]+	266.113536	156.1
[M+Na]+	288.095478	169.8
[M-H]-	264.098984	157.6
[M+NH4]+	283.140083	172.2
[M+K]+	304.069418	166.0
[M+H-H2O]+	248.103520	149.4
[M+HCOO]-	310.104461	176.5
[M+CH3COO]-	324.120111	196.8
[M+Na-2H]-	286.080926	158.4
[M]+	265.10571142	163.1
[M]-	265.10680858	163.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.