CID 4193599

Diethyl p-[[[(4-methylphenyl)sulfonyl]oxy]methyl]phosphonate

Structural Information

Molecular Formula
C12H19O6PS
SMILES
CCOP(=O)(COS(=O)(=O)C1=CC=C(C=C1)C)OCC
InChI
InChI=1S/C12H19O6PS/c1-4-16-19(13,17-5-2)10-18-20(14,15)12-8-6-11(3)7-9-12/h6-9H,4-5,10H2,1-3H3
InChIKey
UOEFFQWLRUBDME-UHFFFAOYSA-N
Compound name
diethoxyphosphorylmethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

685
Patents

322.064 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.071276 169.1
[M+Na]+ 345.053218 176.1
[M-H]- 321.056724 171.6
[M+NH4]+ 340.097823 184.3
[M+K]+ 361.027158 174.8
[M+H-H2O]+ 305.061260 160.3
[M+HCOO]- 367.062201 191.7
[M+CH3COO]- 381.077851 202.8
[M+Na-2H]- 343.038666 171.5
[M]+ 322.06345142 179.1
[M]- 322.06454858 179.1
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