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]+ 323.07128 168.0
[M+Na]+ 345.05322 175.7
[M-H]- 321.05672 170.9
[M+NH4]+ 340.09782 183.5
[M+K]+ 361.02716 174.6
[M+H-H2O]+ 305.06126 159.4
[M+HCOO]- 367.06220 190.5
[M+CH3COO]- 381.07785 204.0
[M+Na-2H]- 343.03867 169.9
[M]+ 322.06345 178.4
[M]- 322.06455 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.