CID 11529781

3-chloro-4-methyl-2-oxo-2h-chromen-7-yl ethyl methylphosphonate

Structural Information

Molecular Formula
C13H14ClO5P
SMILES
CCOP(=O)(C)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C
InChI
InChI=1S/C13H14ClO5P/c1-4-17-20(3,16)19-9-5-6-10-8(2)12(14)13(15)18-11(10)7-9/h5-7H,4H2,1-3H3
InChIKey
HNSKHOXTQXRRLA-UHFFFAOYSA-N
Compound name
3-chloro-7-[ethoxy(methyl)phosphoryl]oxy-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.02673 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.03401 165.4
[M+Na]+ 339.01595 177.0
[M-H]- 315.01945 170.8
[M+NH4]+ 334.06055 182.1
[M+K]+ 354.98989 175.0
[M+H-H2O]+ 299.02399 157.9
[M+HCOO]- 361.02493 188.0
[M+CH3COO]- 375.04058 205.5
[M+Na-2H]- 337.00140 170.0
[M]+ 316.02618 176.4
[M]- 316.02728 176.4
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.