CID 3059268

1-tert-butyl-3-methyl-5-phenylbiuret

Structural Information

Molecular Formula

C₁₃H₁₉N₃O₂

SMILES

CC1=CC=CC=C1NC(=O)N(C(=O)N)C(C)(C)C

InChI

InChI=1S/C13H19N3O2/c1-9-7-5-6-8-10(9)15-12(18)16(11(14)17)13(2,3)4/h5-8H,1-4H3,(H2,14,17)(H,15,18)

InChIKey

IYEFJBZXJPNGIQ-UHFFFAOYSA-N

Compound name

1-tert-butyl-1-carbamoyl-3-(2-methylphenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 249.14772 Da
Monoisotopic Mass: 2.2
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]+	250.154996	159.2
[M+Na]+	272.136938	164.0
[M-H]-	248.140444	163.8
[M+NH4]+	267.181543	176.1
[M+K]+	288.110878	163.7
[M+H-H2O]+	232.144980	152.3
[M+HCOO]-	294.145921	182.7
[M+CH3COO]-	308.161571	204.1
[M+Na-2H]-	270.122386	161.9
[M]+	249.14717142	158.2
[M]-	249.14826858	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe