CID 10842

Bis(3-nitrophenyl) disulfide

Structural Information

Molecular Formula
C12H8N2O4S2
SMILES
C1=CC(=CC(=C1)SSC2=CC=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H8N2O4S2/c15-13(16)9-3-1-5-11(7-9)19-20-12-6-2-4-10(8-12)14(17)18/h1-8H
InChIKey
ODOFDWDUSSFUMN-UHFFFAOYSA-N
Compound name
1-nitro-3-[(3-nitrophenyl)disulfanyl]benzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

11
References

370
Patents

307.99255 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.99983 164.7
[M+Na]+ 330.98177 169.0
[M-H]- 306.98527 170.4
[M+NH4]+ 326.02637 176.9
[M+K]+ 346.95571 155.3
[M+H-H2O]+ 290.98981 164.9
[M+HCOO]- 352.99075 179.5
[M+CH3COO]- 367.00640 190.9
[M+Na-2H]- 328.96722 169.9
[M]+ 307.99200 161.6
[M]- 307.99310 161.6
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