CID 363177

Nsc627781

Structural Information

Molecular Formula
C14H14O4S2
SMILES
COC1=CC=C(C=C1)SS(=O)(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C14H14O4S2/c1-17-11-3-7-13(8-4-11)19-20(15,16)14-9-5-12(18-2)6-10-14/h3-10H,1-2H3
InChIKey
UVFDAEOUCRNSKO-UHFFFAOYSA-N
Compound name
1-methoxy-4-(4-methoxyphenyl)sulfonylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

310.03336 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.04064 167.3
[M+Na]+ 333.02258 176.1
[M-H]- 309.02608 174.1
[M+NH4]+ 328.06718 182.6
[M+K]+ 348.99652 171.1
[M+H-H2O]+ 293.03062 160.1
[M+HCOO]- 355.03156 180.7
[M+CH3COO]- 369.04721 199.6
[M+Na-2H]- 331.00803 170.1
[M]+ 310.03281 173.7
[M]- 310.03391 173.7
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.