CID 334132

1-nitro-4-(((4-nitrobenzyl)dithio)methyl)benzene

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

53
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 173.6
[M+Na]+ 359.01305 177.0
[M-H]- 335.01655 178.9
[M+NH4]+ 354.05765 184.6
[M+K]+ 374.98699 162.9
[M+H-H2O]+ 319.02109 173.3
[M+HCOO]- 381.02203 187.8
[M+CH3COO]- 395.03768 196.7
[M+Na-2H]- 356.99850 177.9
[M]+ 336.02328 171.1
[M]- 336.02438 171.1
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