CID 198521

69113-01-5

Structural Information

Molecular Formula

C₇H₁₂Cl₃N₃O₂

SMILES

C(CCl)N(CCCl)C(=O)N(CCCl)N=O

InChI

InChI=1S/C7H12Cl3N3O2/c8-1-4-12(5-2-9)7(14)13(11-15)6-3-10/h1-6H2

InChIKey

KIRNCVMRJCUYPS-UHFFFAOYSA-N

Compound name

1,1,3-tris(2-chloroethyl)-3-nitrosourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 15
References: 19
Patents: 274.9995 Da
Monoisotopic Mass: 2.2
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]+	276.00678	159.5
[M+Na]+	297.98872	165.9
[M-H]-	273.99222	161.9
[M+NH4]+	293.03332	177.8
[M+K]+	313.96266	163.9
[M+H-H2O]+	257.99676	155.4
[M+HCOO]-	319.99770	173.3
[M+CH3COO]-	334.01335	209.1
[M+Na-2H]-	295.97417	161.8
[M]+	274.99895	166.5
[M]-	275.00005	166.5

Literature stripe

literature stripe

Patent stripe

patents stripe