CID 78647

4935-28-8

Structural Information

Molecular Formula
C13H15O5PS
SMILES
CCOP(=S)(OCC)OC1=CC2=CC=CC=C2OC1=O
InChI
InChI=1S/C13H15O5PS/c1-3-15-19(20,16-4-2)18-12-9-10-7-5-6-8-11(10)17-13(12)14/h5-9H,3-4H2,1-2H3
InChIKey
LWRAXFXWIOKUAY-UHFFFAOYSA-N
Compound name
3-diethoxyphosphinothioyloxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.03778 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.04506 166.3
[M+Na]+ 337.02700 174.9
[M-H]- 313.03050 170.7
[M+NH4]+ 332.07160 181.8
[M+K]+ 353.00094 173.7
[M+H-H2O]+ 297.03504 157.2
[M+HCOO]- 359.03598 188.8
[M+CH3COO]- 373.05163 203.0
[M+Na-2H]- 335.01245 169.9
[M]+ 314.03723 176.0
[M]- 314.03833 176.0
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.