CID 275693

4-nitrobenzaldehyde diphenyl mercaptal

Structural Information

Molecular Formula
C19H15NO2S2
SMILES
C1=CC=C(C=C1)SC(C2=CC=C(C=C2)[N+](=O)[O-])SC3=CC=CC=C3
InChI
InChI=1S/C19H15NO2S2/c21-20(22)16-13-11-15(12-14-16)19(23-17-7-3-1-4-8-17)24-18-9-5-2-6-10-18/h1-14,19H
InChIKey
VATMOCAQFBBCCY-UHFFFAOYSA-N
Compound name
1-[bis(phenylsulfanyl)methyl]-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.0544 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.06168 177.5
[M+Na]+ 376.04362 182.0
[M-H]- 352.04712 186.0
[M+NH4]+ 371.08822 189.2
[M+K]+ 392.01756 170.9
[M+H-H2O]+ 336.05166 172.9
[M+HCOO]- 398.05260 190.8
[M+CH3COO]- 412.06825 204.7
[M+Na-2H]- 374.02907 180.6
[M]+ 353.05385 176.2
[M]- 353.05495 176.2
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

No patent data available for this compound.