CID 174489

Hep-iv

Structural Information

Molecular Formula
C5H4N2O4S2
SMILES
C1C2=NOS3=C2C(=NO3)CS1(=O)=O
InChI
InChI=1S/C5H4N2O4S2/c8-13(9)1-3-5-4(2-13)7-11-12(5)10-6-3/h1-2H2
InChIKey
IHDOGRRSSMKJIK-UHFFFAOYSA-N
Compound name
3,5-dioxa-4lambda4,9lambda6-dithia-2,6-diazatricyclo[5.3.1.04,11]undeca-1,4(11),6-triene 9,9-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

219.96124 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.96852 140.3
[M+Na]+ 242.95046 151.2
[M+NH4]+ 237.99506 150.1
[M+K]+ 258.92440 145.4
[M-H]- 218.95396 142.2
[M+Na-2H]- 240.93591 142.3
[M]+ 219.96069 143.4
[M]- 219.96179 143.4
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

patents stripe