CID 70861

Bis(2-nitrophenyl) disulfide

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

5
References

1135
Patents

307.99255 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.999826 164.7
[M+Na]+ 330.981768 169.0
[M-H]- 306.985274 170.4
[M+NH4]+ 326.026373 176.9
[M+K]+ 346.955708 155.3
[M+H-H2O]+ 290.989810 164.9
[M+HCOO]- 352.990751 179.5
[M+CH3COO]- 367.006401 190.9
[M+Na-2H]- 328.967216 169.9
[M]+ 307.99200142 161.6
[M]- 307.99309858 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