CID 25504147

3-(3-chloropropanoyl)-1-methylurea

Structural Information

Molecular Formula

C₅H₉ClN₂O₂

SMILES

CNC(=O)NC(=O)CCCl

InChI

InChI=1S/C5H9ClN2O2/c1-7-5(10)8-4(9)2-3-6/h2-3H2,1H3,(H2,7,8,9,10)

InChIKey

UEIJFSINQCGYHS-UHFFFAOYSA-N

Compound name

3-chloro-N-(methylcarbamoyl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 164.03525 Da
Monoisotopic Mass: 0.2
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]+	165.04253	133.2
[M+Na]+	187.02447	140.2
[M-H]-	163.02797	133.7
[M+NH4]+	182.06907	154.2
[M+K]+	202.99841	138.5
[M+H-H2O]+	147.03251	129.1
[M+HCOO]-	209.03345	153.8
[M+CH3COO]-	223.04910	179.5
[M+Na-2H]-	185.00992	138.1
[M]+	164.03470	134.2
[M]-	164.03580	134.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe