CID 3052626

Brn 2263769

Structural Information

Molecular Formula

C₆H₁₁Cl₂N₃O₂

SMILES

CN(C(=O)N(CCCl)CCCl)N=O

InChI

InChI=1S/C6H11Cl2N3O2/c1-10(9-13)6(12)11(4-2-7)5-3-8/h2-5H2,1H3

InChIKey

VHQMHXLTDUXHJT-UHFFFAOYSA-N

Compound name

1,1-bis(2-chloroethyl)-3-methyl-3-nitrosourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 227.02283 Da
Monoisotopic Mass: 1.6
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]+	228.03011	145.5
[M+Na]+	250.01205	154.2
[M+NH4]+	245.05665	152.5
[M+K]+	265.98599	149.4
[M-H]-	226.01555	145.9
[M+Na-2H]-	247.99750	149.3
[M]+	227.02228	147.0
[M]-	227.02338	147.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.