CID 257518

Nsc85603

Structural Information

Molecular Formula
C13H11NO5S2
SMILES
COC1=CC=CC=C1S(=O)(=O)SC2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C13H11NO5S2/c1-19-11-7-3-5-9-13(11)21(17,18)20-12-8-4-2-6-10(12)14(15)16/h2-9H,1H3
InChIKey
FMOGWUHHZZBNMZ-UHFFFAOYSA-N
Compound name
1-(2-methoxyphenyl)sulfonylsulfanyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.00787 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.01515 169.1
[M+Na]+ 347.99709 175.7
[M-H]- 324.00059 175.5
[M+NH4]+ 343.04169 182.2
[M+K]+ 363.97103 166.5
[M+H-H2O]+ 308.00513 165.7
[M+HCOO]- 370.00607 183.1
[M+CH3COO]- 384.02172 195.8
[M+Na-2H]- 345.98254 174.5
[M]+ 325.00732 171.1
[M]- 325.00842 171.1
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.