CID 214921

3-(o-tolyl)-4(3h)-pteridinone

Structural Information

Molecular Formula

C₁₃H₁₀N₄O

SMILES

CC1=CC=CC=C1N2C=NC3=NC=CN=C3C2=O

InChI

InChI=1S/C13H10N4O/c1-9-4-2-3-5-10(9)17-8-16-12-11(13(17)18)14-6-7-15-12/h2-8H,1H3

InChIKey

RYCMEKLQEWGKBF-UHFFFAOYSA-N

Compound name

3-(2-methylphenyl)pteridin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 238.08546 Da
Monoisotopic Mass: 1.3
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]+	239.09274	154.2
[M+Na]+	261.07468	165.8
[M-H]-	237.07818	157.1
[M+NH4]+	256.11928	167.4
[M+K]+	277.04862	160.0
[M+H-H2O]+	221.08272	143.7
[M+HCOO]-	283.08366	173.4
[M+CH3COO]-	297.09931	166.2
[M+Na-2H]-	259.06013	163.6
[M]+	238.08491	155.4
[M]-	238.08601	155.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe