CID 99768

60285-33-8

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]+ 348.00853 168.3
[M+Na]+ 369.99047 173.5
[M+NH4]+ 365.03507 175.2
[M+K]+ 385.96441 164.3
[M-H]- 345.99397 167.5
[M+Na-2H]- 367.97592 173.0
[M]+ 347.00070 169.5
[M]- 347.00180 169.5
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.