CID 98670

35350-31-3

Structural Information

Molecular Formula
C14H12N2O4S2
SMILES
CC1=CC(=C(C=C1)SSC2=C(C=C(C=C2)C)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O4S2/c1-9-3-5-13(11(7-9)15(17)18)21-22-14-6-4-10(2)8-12(14)16(19)20/h3-8H,1-2H3
InChIKey
MBTLEECRJWKPIP-UHFFFAOYSA-N
Compound name
4-methyl-1-[(4-methyl-2-nitrophenyl)disulfanyl]-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

175
Patents

336.02383 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.03111 173.0
[M+Na]+ 359.01305 177.9
[M-H]- 335.01655 178.9
[M+NH4]+ 354.05765 184.5
[M+K]+ 374.98699 163.7
[M+H-H2O]+ 319.02109 173.1
[M+HCOO]- 381.02203 187.0
[M+CH3COO]- 395.03768 198.7
[M+Na-2H]- 356.99850 176.3
[M]+ 336.02328 171.2
[M]- 336.02438 171.2
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