CID 96139

25724-50-9

Structural Information

Molecular Formula
C6H7Cl3N2S
SMILES
CC1=CC(=NN1SC(Cl)(Cl)Cl)C
InChI
InChI=1S/C6H7Cl3N2S/c1-4-3-5(2)11(10-4)12-6(7,8)9/h3H,1-2H3
InChIKey
JOYZSUIELWWXHQ-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1-(trichloromethylsulfanyl)pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.93954 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.94682 148.4
[M+Na]+ 266.92876 159.8
[M-H]- 242.93226 148.9
[M+NH4]+ 261.97336 167.3
[M+K]+ 282.90270 154.7
[M+H-H2O]+ 226.93680 143.9
[M+HCOO]- 288.93774 149.8
[M+CH3COO]- 302.95339 187.8
[M+Na-2H]- 264.91421 148.6
[M]+ 243.93899 152.7
[M]- 243.94009 152.7
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.