CID 6436325

Shell sd-9321

Structural Information

Molecular Formula
C12H14BrCl2O3PS
SMILES
CCOP(=S)(OCC)O/C(=C\Cl)/C1=C(C=C(C=C1)Cl)Br
InChI
InChI=1S/C12H14BrCl2O3PS/c1-3-16-19(20,17-4-2)18-12(8-14)10-6-5-9(15)7-11(10)13/h5-8H,3-4H2,1-2H3/b12-8-
InChIKey
MKWKTOCXWGXLIB-WQLSENKSSA-N
Compound name
[(Z)-1-(2-bromo-4-chlorophenyl)-2-chloroethenoxy]-diethoxy-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.89618 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.90346 169.9
[M+Na]+ 440.88540 172.7
[M+NH4]+ 435.93000 173.5
[M+K]+ 456.85934 170.9
[M-H]- 416.88890 168.7
[M+Na-2H]- 438.87085 171.4
[M]+ 417.89563 169.6
[M]- 417.89673 169.6
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.