CID 284679

31377-99-8

Structural Information

Molecular Formula
C15H13NO5S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)SCC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H13NO5S2/c1-11-2-8-14(9-3-11)23(20,21)22-10-15(17)12-4-6-13(7-5-12)16(18)19/h2-9H,10H2,1H3
InChIKey
FRBABXARVTUKQJ-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)sulfonylsulfanyl-1-(4-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.02353 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.03081 176.6
[M+Na]+ 374.01275 182.2
[M-H]- 350.01625 182.7
[M+NH4]+ 369.05735 188.4
[M+K]+ 389.98669 172.6
[M+H-H2O]+ 334.02079 173.1
[M+HCOO]- 396.02173 189.1
[M+CH3COO]- 410.03738 201.4
[M+Na-2H]- 371.99820 180.4
[M]+ 351.02298 178.0
[M]- 351.02408 178.0
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.