CID 21677

Bis(2-chloroethyl)cyanamide

Structural Information

Molecular Formula

C₅H₈Cl₂N₂

SMILES

C(CCl)N(CCCl)C#N

InChI

InChI=1S/C5H8Cl2N2/c6-1-3-9(5-8)4-2-7/h1-4H2

InChIKey

WEFXPJFBJBOZMX-UHFFFAOYSA-N

Compound name

bis(2-chloroethyl)cyanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 166.00645 Da
Monoisotopic Mass: 1.7
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]+	167.01373	130.7
[M+Na]+	188.99567	140.8
[M-H]-	164.99917	132.1
[M+NH4]+	184.04027	150.8
[M+K]+	204.96961	137.7
[M+H-H2O]+	149.00371	121.1
[M+HCOO]-	211.00465	144.1
[M+CH3COO]-	225.02030	194.5
[M+Na-2H]-	186.98112	136.4
[M]+	166.00590	129.5
[M]-	166.00700	129.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.