CID 156393

1,1,3-trimethyl-5-phenylbiuret

Structural Information

Molecular Formula

C₁₁H₁₅N₃O₂

SMILES

CC1=CC=CC=C1N(C(=O)N)C(=O)N(C)C

InChI

InChI=1S/C11H15N3O2/c1-8-6-4-5-7-9(8)14(10(12)15)11(16)13(2)3/h4-7H,1-3H3,(H2,12,15)

InChIKey

VQBLMDMWEQYWBX-UHFFFAOYSA-N

Compound name

1-carbamoyl-3,3-dimethyl-1-(2-methylphenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 25
Patents: 221.11642 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]+	222.123696	150.9
[M+Na]+	244.105638	156.3
[M-H]-	220.109144	157.0
[M+NH4]+	239.150243	169.3
[M+K]+	260.079578	157.3
[M+H-H2O]+	204.113680	143.5
[M+HCOO]-	266.114621	177.1
[M+CH3COO]-	280.130271	201.9
[M+Na-2H]-	242.091086	153.1
[M]+	221.11587142	151.1
[M]-	221.11696858	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe