CID 482071

Schembl17186233

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂

SMILES

C1=CC=C(C=C1)CCNC(=O)NC2=NC=CO2

InChI

InChI=1S/C12H13N3O2/c16-11(15-12-14-8-9-17-12)13-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,13,14,15,16)

InChIKey

LNKMHLHWRVTCPU-UHFFFAOYSA-N

Compound name

1-(1,3-oxazol-2-yl)-3-(2-phenylethyl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 231.10077 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]+	232.108046	150.3
[M+Na]+	254.089988	156.0
[M-H]-	230.093494	156.3
[M+NH4]+	249.134593	166.2
[M+K]+	270.063928	154.5
[M+H-H2O]+	214.098030	141.8
[M+HCOO]-	276.098971	175.7
[M+CH3COO]-	290.114621	191.2
[M+Na-2H]-	252.075436	157.4
[M]+	231.10022142	150.5
[M]-	231.10131858	150.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe