CID 2447349

3-(2-chloroacetyl)-1-propylurea

Structural Information

Molecular Formula

C₆H₁₁ClN₂O₂

SMILES

CCCNC(=O)NC(=O)CCl

InChI

InChI=1S/C6H11ClN2O2/c1-2-3-8-6(11)9-5(10)4-7/h2-4H2,1H3,(H2,8,9,10,11)

InChIKey

TYZOSFDFABEHHB-UHFFFAOYSA-N

Compound name

2-chloro-N-(propylcarbamoyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 178.0509 Da
Monoisotopic Mass: 1.2
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]+	179.05818	137.9
[M+Na]+	201.04012	144.4
[M-H]-	177.04362	138.2
[M+NH4]+	196.08472	158.2
[M+K]+	217.01406	142.5
[M+H-H2O]+	161.04816	133.5
[M+HCOO]-	223.04910	158.1
[M+CH3COO]-	237.06475	182.5
[M+Na-2H]-	199.02557	142.2
[M]+	178.05035	139.3
[M]-	178.05145	139.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe