CID 18621

Dimethyl p-(methylthio)phenyl phosphate

Structural Information

Molecular Formula
C9H13O4PS
SMILES
COP(=O)(OC)OC1=CC=C(C=C1)SC
InChI
InChI=1S/C9H13O4PS/c1-11-14(10,12-2)13-8-4-6-9(15-3)7-5-8/h4-7H,1-3H3
InChIKey
BUDNNLHZOCBLAU-UHFFFAOYSA-N
Compound name
dimethyl (4-methylsulfanylphenyl) phosphate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

0
References

104
Patents

248.02722 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.034496 150.5
[M+Na]+ 271.016438 158.5
[M-H]- 247.019944 153.4
[M+NH4]+ 266.061043 169.0
[M+K]+ 286.990378 157.4
[M+H-H2O]+ 231.024480 142.1
[M+HCOO]- 293.025421 174.9
[M+CH3COO]- 307.041071 190.9
[M+Na-2H]- 269.001886 152.3
[M]+ 248.02667142 158.6
[M]- 248.02776858 158.6
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

patents stripe