CID 208721

Brn 2399859

Structural Information

Molecular Formula

C₁₂H₂₄N₆O₆

SMILES

C(CCCN(C(=O)NCCO)N=O)CCN(C(=O)NCCO)N=O

InChI

InChI=1S/C12H24N6O6/c19-9-5-13-11(21)17(15-23)7-3-1-2-4-8-18(16-24)12(22)14-6-10-20/h19-20H,1-10H2,(H,13,21)(H,14,22)

InChIKey

FNUQEIRCUYISDG-UHFFFAOYSA-N

Compound name

3-(2-hydroxyethyl)-1-[6-[2-hydroxyethylcarbamoyl(nitroso)amino]hexyl]-1-nitrosourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 348.17572 Da
Monoisotopic Mass: 0.0
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]+	349.182996	175.5
[M+Na]+	371.164938	175.5
[M-H]-	347.168444	177.4
[M+NH4]+	366.209543	219.5
[M+K]+	387.138878	179.2
[M+H-H2O]+	331.172980	165.5
[M+HCOO]-	393.173921	216.2
[M+CH3COO]-	407.189571	231.1
[M+Na-2H]-	369.150386	178.0
[M]+	348.17517142	180.4
[M]-	348.17626858	180.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.