CID 28468143

1018256-11-5

Structural Information

Molecular Formula

C₁₂H₁₅N₃O₄

SMILES

CCCN1C(=CC2=C1N(C(=O)N(C2=O)C)C)C(=O)O

InChI

InChI=1S/C12H15N3O4/c1-4-5-15-8(11(17)18)6-7-9(15)13(2)12(19)14(3)10(7)16/h6H,4-5H2,1-3H3,(H,17,18)

InChIKey

FERLIHFSJYFMMP-UHFFFAOYSA-N

Compound name

1,3-dimethyl-2,4-dioxo-7-propylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 265.10626 Da
Monoisotopic Mass: 0.6
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	155.9
[M+Na]+	288.095478	169.4
[M-H]-	264.098984	157.2
[M+NH4]+	283.140083	171.8
[M+K]+	304.069418	165.6
[M+H-H2O]+	248.103520	149.1
[M+HCOO]-	310.104461	176.2
[M+CH3COO]-	324.120111	197.4
[M+Na-2H]-	286.080926	158.2
[M]+	265.10571142	162.9
[M]-	265.10680858	162.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.