CID 77679

Pentachlorophenyl phosphate

Structural Information

Molecular Formula
C18Cl15O4P
SMILES
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)OP(=O)(OC2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)OC3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)Cl
InChI
InChI=1S/C18Cl15O4P/c19-1-4(22)10(28)16(11(29)5(1)23)35-38(34,36-17-12(30)6(24)2(20)7(25)13(17)31)37-18-14(32)8(26)3(21)9(27)15(18)33
InChIKey
SGYDKALSBFBIFE-UHFFFAOYSA-N
Compound name
tris(2,3,4,5,6-pentachlorophenyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

835.4862 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.493476 254.1
[M+Na]+ 858.475418 249.5
[M-H]- 834.478924 240.0
[M+NH4]+ 853.520023 247.5
[M+K]+ 874.449358 258.5
[M+H-H2O]+ 818.483460 247.0
[M+HCOO]- 880.484401 230.0
[M+CH3COO]- 894.500051 258.3
[M+Na-2H]- 856.460866 233.5
[M]+ 835.48565142 233.8
[M]- 835.48674858 233.8
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

patents stripe