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 189.0
[M+Na]+ 415.00289 192.6
[M-H]- 391.00639 194.4
[M+NH4]+ 410.04749 197.7
[M+K]+ 430.97683 177.9
[M+H-H2O]+ 375.01093 188.2
[M+HCOO]- 437.01187 202.9
[M+CH3COO]- 451.02752 206.3
[M+Na-2H]- 412.98834 192.3
[M]+ 392.01312 188.7
[M]- 392.01422 188.7
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.