CID 2812845

Hms1663l19

Structural Information

Molecular Formula

C₁₃H₁₆ClN₃O

SMILES

CC(C)N(CCC#N)C(=O)NC1=CC=CC=C1Cl

InChI

InChI=1S/C13H16ClN3O/c1-10(2)17(9-5-8-15)13(18)16-12-7-4-3-6-11(12)14/h3-4,6-7,10H,5,9H2,1-2H3,(H,16,18)

InChIKey

FJAZTOXPGPBDJG-UHFFFAOYSA-N

Compound name

3-(2-chlorophenyl)-1-(2-cyanoethyl)-1-propan-2-ylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 265.09818 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]+	266.105456	165.0
[M+Na]+	288.087398	172.9
[M-H]-	264.090904	168.9
[M+NH4]+	283.132003	180.6
[M+K]+	304.061338	169.3
[M+H-H2O]+	248.095440	152.3
[M+HCOO]-	310.096381	181.3
[M+CH3COO]-	324.112031	214.1
[M+Na-2H]-	286.072846	166.6
[M]+	265.09763142	162.4
[M]-	265.09872858	162.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.