CID 3059275

1-(2-methoxyethyl)-3-methyl-5-phenylbiuret

Structural Information

Molecular Formula

C₁₂H₁₇N₃O₃

SMILES

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

InChI

InChI=1S/C12H17N3O3/c1-9-5-3-4-6-10(9)14-12(17)15(11(13)16)7-8-18-2/h3-6H,7-8H2,1-2H3,(H2,13,16)(H,14,17)

InChIKey

ZWBKWOXEQJNXRQ-UHFFFAOYSA-N

Compound name

1-carbamoyl-1-(2-methoxyethyl)-3-(2-methylphenyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 251.127 Da
Monoisotopic Mass: 1.6
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]+	252.134276	158.1
[M+Na]+	274.116218	162.7
[M-H]-	250.119724	162.5
[M+NH4]+	269.160823	174.5
[M+K]+	290.090158	162.7
[M+H-H2O]+	234.124260	150.3
[M+HCOO]-	296.125201	183.6
[M+CH3COO]-	310.140851	203.6
[M+Na-2H]-	272.101666	160.5
[M]+	251.12645142	158.7
[M]-	251.12754858	158.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe