CID 216983

O-butyl s-methyl benzylphosphonodithioate

Structural Information

Molecular Formula
C12H19OPS2
SMILES
CCCCOP(=S)(CC1=CC=CC=C1)SC
InChI
InChI=1S/C12H19OPS2/c1-3-4-10-13-14(15,16-2)11-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3
InChIKey
JWFKVDYRJIOCFA-UHFFFAOYSA-N
Compound name
benzyl-butoxy-methylsulfanyl-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.0615 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.068776 157.9
[M+Na]+ 297.050718 164.2
[M-H]- 273.054224 159.7
[M+NH4]+ 292.095323 175.4
[M+K]+ 313.024658 159.3
[M+H-H2O]+ 257.058760 148.9
[M+HCOO]- 319.059701 175.2
[M+CH3COO]- 333.075351 197.4
[M+Na-2H]- 295.036166 156.2
[M]+ 274.06095142 162.7
[M]- 274.06204858 162.7
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.