CID 3052680

69226-03-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.00125 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.00853 160.0
[M+Na]+ 369.99047 166.4
[M-H]- 345.99397 165.0
[M+NH4]+ 365.03507 178.0
[M+K]+ 385.96441 164.0
[M+H-H2O]+ 329.99851 156.8
[M+HCOO]- 391.99945 170.4
[M+CH3COO]- 406.01510 212.5
[M+Na-2H]- 367.97592 164.9
[M]+ 347.00070 166.3
[M]- 347.00180 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.