CID 66160

Phenylmethylbarbituric acid

Structural Information

Molecular Formula

C₁₁H₁₀N₂O₃

SMILES

CC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2

InChI

InChI=1S/C11H10N2O3/c1-11(7-5-3-2-4-6-7)8(14)12-10(16)13-9(11)15/h2-6H,1H3,(H2,12,13,14,15,16)

InChIKey

LSAOZCAKUIANSQ-UHFFFAOYSA-N

Compound name

5-methyl-5-phenyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1373
Patents: 218.06914 Da
Monoisotopic Mass: 1.1
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]+	219.07642	146.9
[M+Na]+	241.05836	155.4
[M-H]-	217.06186	148.5
[M+NH4]+	236.10296	163.1
[M+K]+	257.03230	150.9
[M+H-H2O]+	201.06640	139.8
[M+HCOO]-	263.06734	163.5
[M+CH3COO]-	277.08299	181.2
[M+Na-2H]-	239.04381	151.7
[M]+	218.06859	141.7
[M]-	218.06969	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe