CID 38770

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

227.00748 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.01476 145.9
[M+Na]+ 249.99670 152.4
[M-H]- 226.00020 152.4
[M+NH4]+ 245.04130 165.3
[M+K]+ 265.97064 144.5
[M+H-H2O]+ 210.00474 144.5
[M+HCOO]- 272.00568 160.1
[M+CH3COO]- 286.02133 179.1
[M+Na-2H]- 247.98215 147.7
[M]+ 227.00693 142.9
[M]- 227.00803 142.9
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

patents stripe