CID 107288

Velsicol 58-cs-52

Structural Information

Molecular Formula
C13H17Cl6O2PS3
SMILES
CC(CSC1C2C(=C(C(C1Cl)(C2(Cl)Cl)Cl)Cl)Cl)CSP(=S)(OC)OC
InChI
InChI=1S/C13H17Cl6O2PS3/c1-6(5-25-22(23,20-2)21-3)4-24-9-7-8(14)10(15)12(17,11(9)16)13(7,18)19/h6-7,9,11H,4-5H2,1-3H3
InChIKey
SMZWRMPCIYEMPN-UHFFFAOYSA-N
Compound name
[3-[(3,4,5,6,7,7-hexachloro-2-bicyclo[2.2.1]hept-5-enyl)sulfanyl]-2-methylpropyl]sulfanyl-dimethoxy-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.8259 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.83318 199.7
[M+Na]+ 564.81512 205.3
[M-H]- 540.81862 197.5
[M+NH4]+ 559.85972 214.3
[M+K]+ 580.78906 201.9
[M+H-H2O]+ 524.82316 201.3
[M+HCOO]- 586.82410 181.7
[M+CH3COO]- 600.83975 235.5
[M+Na-2H]- 562.80057 193.5
[M]+ 541.82535 201.8
[M]- 541.82645 201.8
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.