CID 3485544

3-(2-chloroethyl)-1-(propan-2-yl)urea

Structural Information

Molecular Formula

C₆H₁₃ClN₂O

SMILES

CC(C)NC(=O)NCCCl

InChI

InChI=1S/C6H13ClN2O/c1-5(2)9-6(10)8-4-3-7/h5H,3-4H2,1-2H3,(H2,8,9,10)

InChIKey

ZKOVNWYVGDBEKU-UHFFFAOYSA-N

Compound name

1-(2-chloroethyl)-3-propan-2-ylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 164.07164 Da
Monoisotopic Mass: 0.8
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]+	165.07892	136.6
[M+Na]+	187.06086	142.8
[M-H]-	163.06436	136.8
[M+NH4]+	182.10546	157.5
[M+K]+	203.03480	141.0
[M+H-H2O]+	147.06890	132.3
[M+HCOO]-	209.06984	156.3
[M+CH3COO]-	223.08549	182.1
[M+Na-2H]-	185.04631	140.9
[M]+	164.07109	137.3
[M]-	164.07219	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe