CID 169452

Brn 1996725

Structural Information

Molecular Formula
C17H21O3PS
SMILES
CCOP(=O)(OCC)SC(C1=CC=CC=C1)C2=CC=CC=C2
InChI
InChI=1S/C17H21O3PS/c1-3-19-21(18,20-4-2)22-17(15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3
InChIKey
CPWUZXZEWLROMQ-UHFFFAOYSA-N
Compound name
[diethoxyphosphorylsulfanyl(phenyl)methyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.0949 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.10218 175.6
[M+Na]+ 359.08412 187.5
[M+NH4]+ 354.12872 183.3
[M+K]+ 375.05806 178.8
[M-H]- 335.08762 178.8
[M+Na-2H]- 357.06957 183.3
[M]+ 336.09435 178.7
[M]- 336.09545 178.7
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

No patent data available for this compound.