CID 4647603

N-(4-chlorobutyl)-n-methylcarbamyl chloride

Structural Information

Molecular Formula

C₆H₁₁Cl₂NO

SMILES

CN(CCCCCl)C(=O)Cl

InChI

InChI=1S/C6H11Cl2NO/c1-9(6(8)10)5-3-2-4-7/h2-5H2,1H3

InChIKey

ROURDRSMKIGWKU-UHFFFAOYSA-N

Compound name

N-(4-chlorobutyl)-N-methylcarbamoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 183.02177 Da
Monoisotopic Mass: 2.1
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]+	184.02905	136.6
[M+Na]+	206.01099	144.4
[M-H]-	182.01449	137.7
[M+NH4]+	201.05559	158.2
[M+K]+	221.98493	141.8
[M+H-H2O]+	166.01903	133.5
[M+HCOO]-	228.01997	151.8
[M+CH3COO]-	242.03562	185.4
[M+Na-2H]-	203.99644	140.7
[M]+	183.02122	141.0
[M]-	183.02232	141.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe