CID 97613

33024-48-5

Structural Information

Molecular Formula

C₇H₁₂FN₃O₆S₂

SMILES

C1C(CS(=O)(=O)CS1(=O)=O)NC(=O)N(CCF)N=O

InChI

InChI=1S/C7H12FN3O6S2/c8-1-2-11(10-13)7(12)9-6-3-18(14,15)5-19(16,17)4-6/h6H,1-5H2,(H,9,12)

InChIKey

HWTNAOPQOYUMFC-UHFFFAOYSA-N

Compound name

1-(2-fluoroethyl)-1-nitroso-3-(1,1,3,3-tetraoxo-1,3-dithian-5-yl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 317.01517 Da
Monoisotopic Mass: -1.2
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]+	318.022446	154.7
[M+Na]+	340.004388	160.3
[M-H]-	316.007894	157.7
[M+NH4]+	335.048993	172.5
[M+K]+	355.978328	159.0
[M+H-H2O]+	300.012430	148.7
[M+HCOO]-	362.013371	168.4
[M+CH3COO]-	376.029021	207.4
[M+Na-2H]-	337.989836	160.0
[M]+	317.01462142	157.3
[M]-	317.01571858	157.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.