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 178.3
[M+Na]+ 359.08412 183.1
[M-H]- 335.08762 183.1
[M+NH4]+ 354.12872 192.4
[M+K]+ 375.05806 179.7
[M+H-H2O]+ 319.09216 167.7
[M+HCOO]- 381.09310 200.3
[M+CH3COO]- 395.10875 208.1
[M+Na-2H]- 357.06957 177.8
[M]+ 336.09435 183.8
[M]- 336.09545 183.8
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

No patent data available for this compound.