CID 277301

94583-15-0

Structural Information

Molecular Formula
C13H11NO4S2
SMILES
CC1=CC=C(C=C1)SS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H11NO4S2/c1-10-2-6-12(7-3-10)19-20(17,18)13-8-4-11(5-9-13)14(15)16/h2-9H,1H3
InChIKey
YCDHTGFBBLBXML-UHFFFAOYSA-N
Compound name
1-methyl-4-(4-nitrophenyl)sulfonylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.01294 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.02022 165.3
[M+Na]+ 332.00216 172.4
[M-H]- 308.00566 171.9
[M+NH4]+ 327.04676 179.3
[M+K]+ 347.97610 162.6
[M+H-H2O]+ 292.01020 162.3
[M+HCOO]- 354.01114 179.2
[M+CH3COO]- 368.02679 193.7
[M+Na-2H]- 329.98761 170.4
[M]+ 309.01239 166.1
[M]- 309.01349 166.1
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.