CID 3068033

Bayer 50512

Structural Information

Molecular Formula
C16H19O3PS2
SMILES
CCOP(=S)(C1=CC=CC=C1)OC2=CC(=C(C=C2)S(=O)C)C
InChI
InChI=1S/C16H19O3PS2/c1-4-18-20(21,15-8-6-5-7-9-15)19-14-10-11-16(22(3)17)13(2)12-14/h5-12H,4H2,1-3H3
InChIKey
VVBWXCYEIXRLBJ-UHFFFAOYSA-N
Compound name
ethoxy-(3-methyl-4-methylsulfinylphenoxy)-phenyl-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.05133 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.05861 174.6
[M+Na]+ 377.04055 181.5
[M-H]- 353.04405 179.8
[M+NH4]+ 372.08515 188.6
[M+K]+ 393.01449 176.4
[M+H-H2O]+ 337.04859 164.5
[M+HCOO]- 399.04953 191.8
[M+CH3COO]- 413.06518 210.8
[M+Na-2H]- 375.02600 172.3
[M]+ 354.05078 180.3
[M]- 354.05188 180.3
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.