CID 29738

Methiochlor

Structural Information

Molecular Formula
C16H15Cl3S2
SMILES
CSC1=CC=C(C=C1)C(C2=CC=C(C=C2)SC)C(Cl)(Cl)Cl
InChI
InChI=1S/C16H15Cl3S2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3
InChIKey
LBWJWHHOEQICIL-UHFFFAOYSA-N
Compound name
1-methylsulfanyl-4-[2,2,2-trichloro-1-(4-methylsulfanylphenyl)ethyl]benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

19
Patents

375.96808 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.97536 174.4
[M+Na]+ 398.95730 182.8
[M-H]- 374.96080 179.7
[M+NH4]+ 394.00190 189.1
[M+K]+ 414.93124 174.7
[M+H-H2O]+ 358.96534 170.3
[M+HCOO]- 420.96628 170.7
[M+CH3COO]- 434.98193 211.5
[M+Na-2H]- 396.94275 173.1
[M]+ 375.96753 179.8
[M]- 375.96863 179.8
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