CID 55016

2-(3,4-dichlorophenyl)-1,3-dithiolane

Structural Information

Molecular Formula
C9H8Cl2S2
SMILES
C1CSC(S1)C2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C9H8Cl2S2/c10-7-2-1-6(5-8(7)11)9-12-3-4-13-9/h1-2,5,9H,3-4H2
InChIKey
KRHVSKHNFWHHLE-UHFFFAOYSA-N
Compound name
2-(3,4-dichlorophenyl)-1,3-dithiolane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.94444 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.95172 148.6
[M+Na]+ 272.93366 158.8
[M-H]- 248.93716 155.4
[M+NH4]+ 267.97826 170.0
[M+K]+ 288.90760 152.4
[M+H-H2O]+ 232.94170 145.3
[M+HCOO]- 294.94264 152.4
[M+CH3COO]- 308.95829 161.2
[M+Na-2H]- 270.91911 146.8
[M]+ 249.94389 150.8
[M]- 249.94499 150.8
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.