CID 87229060

Diethyl (phenylthiomethyl-13c)phosphonate

Structural Information

Molecular Formula
C11H17O3PS
SMILES
CCOP(=O)([13CH2]SC1=CC=CC=C1)OCC
InChI
InChI=1S/C11H17O3PS/c1-3-13-15(12,14-4-2)10-16-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3/i10+1
InChIKey
FBUXEPJJFVDUFE-DETAZLGJSA-N
Compound name
diethoxyphosphoryl(113C)methylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

261.06696 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.07424 157.9
[M+Na]+ 284.05618 164.4
[M-H]- 260.05968 160.1
[M+NH4]+ 279.10078 175.7
[M+K]+ 300.03012 162.2
[M+H-H2O]+ 244.06422 149.0
[M+HCOO]- 306.06516 181.4
[M+CH3COO]- 320.08081 193.8
[M+Na-2H]- 282.04163 159.0
[M]+ 261.06641 164.9
[M]- 261.06751 164.9
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

patents stripe