CID 20540

4467-21-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.99066 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.99794 189.5
[M+Na]+ 464.97988 199.9
[M-H]- 440.98338 192.9
[M+NH4]+ 460.02448 201.7
[M+K]+ 480.95382 196.1
[M+H-H2O]+ 424.98792 182.9
[M+HCOO]- 486.98886 200.8
[M+CH3COO]- 501.00451 224.8
[M+Na-2H]- 462.96533 191.5
[M]+ 441.99011 204.0
[M]- 441.99121 204.0
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.