CID 276622

17046-97-8

Structural Information

Molecular Formula
C13H11NO4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)SC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H11NO4S2/c1-10-2-8-13(9-3-10)20(17,18)19-12-6-4-11(5-7-12)14(15)16/h2-9H,1H3
InChIKey
XLTUAAUTJGKTSC-UHFFFAOYSA-N
Compound name
1-methyl-4-(4-nitrophenyl)sulfanylsulfonylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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

literature stripe

Patent stripe

patents stripe