CID 116062

O-ethyl s-(p-tolyl) phosphorothioate

Structural Information

Molecular Formula
C9H13O3PS
SMILES
CCOP(=O)(O)SC1=CC=C(C=C1)C
InChI
InChI=1S/C9H13O3PS/c1-3-12-13(10,11)14-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,10,11)
InChIKey
PPAVHHVBWSUYDY-UHFFFAOYSA-N
Compound name
ethoxy-(4-methylphenyl)sulfanylphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.0323 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.03958 148.3
[M+Na]+ 255.02152 156.0
[M-H]- 231.02502 149.8
[M+NH4]+ 250.06612 166.8
[M+K]+ 270.99546 153.5
[M+H-H2O]+ 215.02956 140.4
[M+HCOO]- 277.03050 170.9
[M+CH3COO]- 291.04615 186.2
[M+Na-2H]- 253.00697 149.3
[M]+ 232.03175 153.1
[M]- 232.03285 153.1
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.