CID 4176939

882748-96-1

Structural Information

Molecular Formula
C20H20N2O6S2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CCSCCSCCC(=O)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C20H20N2O6S2/c23-19(15-3-1-5-17(13-15)21(25)26)7-9-29-11-12-30-10-8-20(24)16-4-2-6-18(14-16)22(27)28/h1-6,13-14H,7-12H2
InChIKey
OTDIGXNDAYFBMN-UHFFFAOYSA-N
Compound name
1-(3-nitrophenyl)-3-[2-[3-(3-nitrophenyl)-3-oxopropyl]sulfanylethylsulfanyl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.0763 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.08358 205.5
[M+Na]+ 471.06552 205.1
[M-H]- 447.06902 209.4
[M+NH4]+ 466.11012 211.2
[M+K]+ 487.03946 190.7
[M+H-H2O]+ 431.07356 203.9
[M+HCOO]- 493.07450 216.2
[M+CH3COO]- 507.09015 216.5
[M+Na-2H]- 469.05097 206.5
[M]+ 448.07575 204.5
[M]- 448.07685 204.5
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.