CID 97614

33022-05-8

Structural Information

Molecular Formula
C7H12ClN3O6S2
SMILES
C1C(CS(=O)(=O)CS1(=O)=O)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C7H12ClN3O6S2/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
FHYICTHJPUZKCU-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-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

332.9856 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.99288 157.1
[M+Na]+ 355.97482 163.2
[M-H]- 331.97832 162.0
[M+NH4]+ 351.01942 175.4
[M+K]+ 371.94876 160.9
[M+H-H2O]+ 315.98286 153.8
[M+HCOO]- 377.98380 167.8
[M+CH3COO]- 391.99945 208.3
[M+Na-2H]- 353.96027 162.8
[M]+ 332.98505 162.7
[M]- 332.98615 162.7
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.