CID 31709

1,3-dithiolane, 2-(m-nitrophenyl)-

Structural Information

Molecular Formula
C9H9NO2S2
SMILES
C1CSC(S1)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO2S2/c11-10(12)8-3-1-2-7(6-8)9-13-4-5-14-9/h1-3,6,9H,4-5H2
InChIKey
CUTHPEQFELNRMC-UHFFFAOYSA-N
Compound name
2-(3-nitrophenyl)-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.00748 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.01476 140.3
[M+Na]+ 249.99670 151.7
[M+NH4]+ 245.04130 150.5
[M+K]+ 265.97064 145.9
[M-H]- 226.00020 145.8
[M+Na-2H]- 247.98215 146.7
[M]+ 227.00693 144.3
[M]- 227.00803 144.3
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.