CID 54246845

25714-90-3

Structural Information

Molecular Formula

C₅H₇ClN₂O

SMILES

CN(CCC#N)C(=O)Cl

InChI

InChI=1S/C5H7ClN2O/c1-8(5(6)9)4-2-3-7/h2,4H2,1H3

InChIKey

QTWAPOBZRHVFAY-UHFFFAOYSA-N

Compound name

N-(2-cyanoethyl)-N-methylcarbamoyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 146.02469 Da
Monoisotopic Mass: 0.5
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]+	147.03197	127.7
[M+Na]+	169.01391	137.3
[M-H]-	145.01741	129.9
[M+NH4]+	164.05851	148.1
[M+K]+	184.98785	136.4
[M+H-H2O]+	129.02195	117.2
[M+HCOO]-	191.02289	145.1
[M+CH3COO]-	205.03854	191.3
[M+Na-2H]-	166.99936	132.9
[M]+	146.02414	125.6
[M]-	146.02524	125.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe