CID 3024662

96804-19-2

Structural Information

Molecular Formula

C₁₂H₁₆N₄O

SMILES

CN(C)N(CCC#N)C(=O)NC1=CC=CC=C1

InChI

InChI=1S/C12H16N4O/c1-15(2)16(10-6-9-13)12(17)14-11-7-4-3-5-8-11/h3-5,7-8H,6,10H2,1-2H3,(H,14,17)

InChIKey

KLNDIUJPKPABHZ-UHFFFAOYSA-N

Compound name

1-(2-cyanoethyl)-1-(dimethylamino)-3-phenylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 232.13242 Da
Monoisotopic Mass: 1.0
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]+	233.139696	158.3
[M+Na]+	255.121638	164.1
[M-H]-	231.125144	163.0
[M+NH4]+	250.166243	174.1
[M+K]+	271.095578	163.7
[M+H-H2O]+	215.129680	143.7
[M+HCOO]-	277.130621	180.9
[M+CH3COO]-	291.146271	214.0
[M+Na-2H]-	253.107086	162.0
[M]+	232.13187142	153.9
[M]-	232.13296858	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe