CID 334132

39549-05-8

Structural Information

Molecular Formula
C14H12N2O4S2
SMILES
C1=CC(=CC=C1CSSCC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O4S2/c17-15(18)13-5-1-11(2-6-13)9-21-22-10-12-3-7-14(8-4-12)16(19)20/h1-8H,9-10H2
InChIKey
HYVAFODEZAVFOG-UHFFFAOYSA-N
Compound name
1-nitro-4-[[(4-nitrophenyl)methyldisulfanyl]methyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

336.02383 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.03111 167.0
[M+Na]+ 359.01305 180.4
[M+NH4]+ 354.05765 175.1
[M+K]+ 374.98699 174.7
[M-H]- 335.01655 173.7
[M+Na-2H]- 356.99850 174.4
[M]+ 336.02328 171.5
[M]- 336.02438 171.5
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

patents stripe