CID 203307

Brn 2005805

Structural Information

Molecular Formula
C12H19O6PS
SMILES
CCOP(=O)(OCC)OC1=CC(=C(C=C1)S(=O)(=O)C)C
InChI
InChI=1S/C12H19O6PS/c1-5-16-19(13,17-6-2)18-11-7-8-12(10(3)9-11)20(4,14)15/h7-9H,5-6H2,1-4H3
InChIKey
XYHXRVYYEZNNPU-UHFFFAOYSA-N
Compound name
diethyl (3-methyl-4-methylsulfonylphenyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.064 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.071276 168.0
[M+Na]+ 345.053218 175.7
[M-H]- 321.056724 170.9
[M+NH4]+ 340.097823 183.5
[M+K]+ 361.027158 174.6
[M+H-H2O]+ 305.061260 159.4
[M+HCOO]- 367.062201 190.5
[M+CH3COO]- 381.077851 204.0
[M+Na-2H]- 343.038666 169.9
[M]+ 322.06345142 178.4
[M]- 322.06454858 178.4
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.