CID 99768

1,3-dithiane, urea deriv.

Structural Information

Molecular Formula
C8H14ClN3O6S2
SMILES
CC1S(=O)(=O)CC(CS1(=O)=O)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C8H14ClN3O6S2/c1-6-19(15,16)4-7(5-20(6,17)18)10-8(13)12(11-14)3-2-9/h6-7H,2-5H2,1H3,(H,10,13)
InChIKey
YXUZPTFACYZZBL-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(2-methyl-1,1,3,3-tetraoxo-1,3-dithian-5-yl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

347.00125 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.008526 160.0
[M+Na]+ 369.990468 166.4
[M-H]- 345.993974 165.0
[M+NH4]+ 365.035073 178.0
[M+K]+ 385.964408 164.0
[M+H-H2O]+ 329.998510 156.8
[M+HCOO]- 391.999451 170.4
[M+CH3COO]- 406.015101 212.5
[M+Na-2H]- 367.975916 164.9
[M]+ 347.00070142 166.3
[M]- 347.00179858 166.3
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.