CID 392975

Nsc694217

Structural Information

Molecular Formula
C14H14N2O6S4
SMILES
CC1=CC(=C(S1)S(=O)(=O)C)C2=NO[N+](=C2C3=C(SC(=C3)C)S(=O)(=O)C)[O-]
InChI
InChI=1S/C14H14N2O6S4/c1-7-5-9(13(23-7)25(3,18)19)11-12(16(17)22-15-11)10-6-8(2)24-14(10)26(4,20)21/h5-6H,1-4H3
InChIKey
NVZBFRMNYPOGCV-UHFFFAOYSA-N
Compound name
3,4-bis(5-methyl-2-methylsulfonylthiophen-3-yl)-2-oxido-1,2,5-oxadiazol-2-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.97348 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.98076 205.8
[M+Na]+ 456.96270 217.9
[M-H]- 432.96620 213.8
[M+NH4]+ 452.00730 216.9
[M+K]+ 472.93664 207.2
[M+H-H2O]+ 416.97074 207.5
[M+HCOO]- 478.97168 209.1
[M+CH3COO]- 492.98733 209.3
[M+Na-2H]- 454.94815 207.1
[M]+ 433.97293 208.7
[M]- 433.97403 208.7
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.