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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.02245 160.7
[M+Na]+ 340.00439 164.1
[M+NH4]+ 335.04899 166.8
[M+K]+ 355.97833 155.9
[M-H]- 316.00789 158.4
[M+Na-2H]- 337.98984 165.0
[M]+ 317.01462 160.8
[M]- 317.01572 160.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.