CID 458678

Thiophene, 2,2'-sulfonylbis(5-nitro-

Structural Information

Molecular Formula
C8H4N2O6S3
SMILES
C1=C(SC(=C1)S(=O)(=O)C2=CC=C(S2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H4N2O6S3/c11-9(12)5-1-3-7(17-5)19(15,16)8-4-2-6(18-8)10(13)14/h1-4H
InChIKey
PQCXYYUWJQBHCE-UHFFFAOYSA-N
Compound name
2-nitro-5-(5-nitrothiophen-2-yl)sulfonylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.92316 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.93044 176.5
[M+Na]+ 342.91238 183.1
[M-H]- 318.91588 183.1
[M+NH4]+ 337.95698 191.2
[M+K]+ 358.88632 169.7
[M+H-H2O]+ 302.92042 178.6
[M+HCOO]- 364.92136 188.4
[M+CH3COO]- 378.93701 186.9
[M+Na-2H]- 340.89783 182.1
[M]+ 319.92261 174.0
[M]- 319.92371 174.0
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.