CID 4961855

2-(4-chloro-3-nitrophenyl)-1,3-dithiolane

Structural Information

Molecular Formula
C9H8ClNO2S2
SMILES
C1CSC(S1)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C9H8ClNO2S2/c10-7-2-1-6(5-8(7)11(12)13)9-14-3-4-15-9/h1-2,5,9H,3-4H2
InChIKey
CEDROOCKDRXVHS-UHFFFAOYSA-N
Compound name
2-(4-chloro-3-nitrophenyl)-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.9685 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.97578 153.0
[M+Na]+ 283.95772 160.3
[M-H]- 259.96122 159.6
[M+NH4]+ 279.00232 172.0
[M+K]+ 299.93166 151.1
[M+H-H2O]+ 243.96576 152.8
[M+HCOO]- 305.96670 162.5
[M+CH3COO]- 319.98235 183.8
[M+Na-2H]- 281.94317 153.6
[M]+ 260.96795 152.1
[M]- 260.96905 152.1
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.