CID 15957884

2-[3-(o-tolylmethyl)-2,4-dioxo-pyrimidin-1-yl]acetonitrile

Structural Information

Molecular Formula

C₁₄H₁₃N₃O₂

SMILES

CC1=CC=CC=C1CN2C(=O)C=CN(C2=O)CC#N

InChI

InChI=1S/C14H13N3O2/c1-11-4-2-3-5-12(11)10-17-13(18)6-8-16(9-7-15)14(17)19/h2-6,8H,9-10H2,1H3

InChIKey

GWPZXFLAXCCMNA-UHFFFAOYSA-N

Compound name

2-[3-[(2-methylphenyl)methyl]-2,4-dioxopyrimidin-1-yl]acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 255.10077 Da
Monoisotopic Mass: 1.0
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	156.3
[M+Na]+	278.089988	168.3
[M-H]-	254.093494	159.4
[M+NH4]+	273.134593	169.0
[M+K]+	294.063928	162.9
[M+H-H2O]+	238.098030	140.8
[M+HCOO]-	300.098971	174.7
[M+CH3COO]-	314.114621	206.5
[M+Na-2H]-	276.075436	160.6
[M]+	255.10022142	153.4
[M]-	255.10131858	153.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.