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

2
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	148.1
[M+Na]+	250.01205	155.0
[M-H]-	226.01555	151.9
[M+NH4]+	245.05665	168.4
[M+K]+	265.98599	154.5
[M+H-H2O]+	210.02009	143.4
[M+HCOO]-	272.02103	167.7
[M+CH3COO]-	286.03668	201.4
[M+Na-2H]-	247.99750	152.1
[M]+	227.02228	154.9
[M]-	227.02338	154.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.