CID 20566

4482-85-3

Structural Information

Molecular Formula
C16H18Cl3O6P
SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OP(=O)(OCC(C)Cl)OCC(C)Cl)Cl
InChI
InChI=1S/C16H18Cl3O6P/c1-9(17)7-22-26(21,23-8-10(2)18)25-12-4-5-13-11(3)15(19)16(20)24-14(13)6-12/h4-6,9-10H,7-8H2,1-3H3
InChIKey
YPYDHHNOVXXEOE-UHFFFAOYSA-N
Compound name
(3-chloro-4-methyl-2-oxochromen-7-yl) bis(2-chloropropyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.99066 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.99794 186.5
[M+Na]+ 464.97988 196.4
[M-H]- 440.98338 190.3
[M+NH4]+ 460.02448 198.7
[M+K]+ 480.95382 193.7
[M+H-H2O]+ 424.98792 180.6
[M+HCOO]- 486.98886 196.2
[M+CH3COO]- 501.00451 226.4
[M+Na-2H]- 462.96533 186.8
[M]+ 441.99011 200.2
[M]- 441.99121 200.2
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.