CID 11696387

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

Structural Information

Molecular Formula
C17H20ClO5P
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OP(=O)(C)OC3CCCCC3)Cl
InChI
InChI=1S/C17H20ClO5P/c1-11-14-9-8-13(10-15(14)21-17(19)16(11)18)23-24(2,20)22-12-6-4-3-5-7-12/h8-10,12H,3-7H2,1-2H3
InChIKey
QCXKUZPMZZWKFW-UHFFFAOYSA-N
Compound name
3-chloro-7-[cyclohexyloxy(methyl)phosphoryl]oxy-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.0737 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.08098 181.6
[M+Na]+ 393.06292 189.5
[M-H]- 369.06642 188.6
[M+NH4]+ 388.10752 195.1
[M+K]+ 409.03686 187.0
[M+H-H2O]+ 353.07096 172.2
[M+HCOO]- 415.07190 199.7
[M+CH3COO]- 429.08755 214.6
[M+Na-2H]- 391.04837 183.3
[M]+ 370.07315 186.9
[M]- 370.07425 186.9
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

No patent data available for this compound.