CID 217945

39929-60-7

Structural Information

Molecular Formula

C₁₄H₁₃N₃O₂

SMILES

CN1C=CC2=C1N(C(=O)N(C2=O)C)C3=CC=CC=C3

InChI

InChI=1S/C14H13N3O2/c1-15-9-8-11-12(15)17(10-6-4-3-5-7-10)14(19)16(2)13(11)18/h3-9H,1-2H3

InChIKey

IATOMMVPABYIPK-UHFFFAOYSA-N

Compound name

3,7-dimethyl-1-phenylpyrrolo[2,3-d]pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.10077 Da
Monoisotopic Mass: 1.4
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]+	256.108046	155.5
[M+Na]+	278.089988	169.5
[M-H]-	254.093494	161.2
[M+NH4]+	273.134593	172.1
[M+K]+	294.063928	164.1
[M+H-H2O]+	238.098030	146.9
[M+HCOO]-	300.098971	178.5
[M+CH3COO]-	314.114621	169.4
[M+Na-2H]-	276.075436	160.9
[M]+	255.10022142	160.5
[M]-	255.10131858	160.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.