CID 161247

18342-49-9

Structural Information

Molecular Formula
C10H7Cl3OS
SMILES
C1=CC=C(C=C1)C=C=CS(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C10H7Cl3OS/c11-10(12,13)15(14)8-4-7-9-5-2-1-3-6-9/h1-3,5-8H
InChIKey
CNEFSUKZTYDWTH-UHFFFAOYSA-N
Compound name
3-(trichloromethylsulfinyl)propa-1,2-dienylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.9283 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.93558 154.4
[M+Na]+ 302.91752 163.4
[M-H]- 278.92102 157.0
[M+NH4]+ 297.96212 172.2
[M+K]+ 318.89146 156.0
[M+H-H2O]+ 262.92556 151.6
[M+HCOO]- 324.92650 156.8
[M+CH3COO]- 338.94215 190.7
[M+Na-2H]- 300.90297 156.1
[M]+ 279.92775 157.6
[M]- 279.92885 157.6
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.