CID 4080113

331460-03-8

Structural Information

Molecular Formula
C16H12N2O6S2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])C=O)SCCSC2=C(C=C(C=C2)[N+](=O)[O-])C=O
InChI
InChI=1S/C16H12N2O6S2/c19-9-11-7-13(17(21)22)1-3-15(11)25-5-6-26-16-4-2-14(18(23)24)8-12(16)10-20/h1-4,7-10H,5-6H2
InChIKey
CFSRJUWPFQCGHQ-UHFFFAOYSA-N
Compound name
2-[2-(2-formyl-4-nitrophenyl)sulfanylethylsulfanyl]-5-nitrobenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.01367 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.02095 183.1
[M+Na]+ 415.00289 195.7
[M+NH4]+ 410.04749 189.1
[M+K]+ 430.97683 190.6
[M-H]- 391.00639 188.2
[M+Na-2H]- 412.98834 188.4
[M]+ 392.01312 186.9
[M]- 392.01422 186.9
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

No patent data available for this compound.