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

33
Patents

835.4862 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.49348 254.1
[M+Na]+ 858.47542 249.5
[M-H]- 834.47892 240.0
[M+NH4]+ 853.52002 247.5
[M+K]+ 874.44936 258.5
[M+H-H2O]+ 818.48346 247.0
[M+HCOO]- 880.48440 230.0
[M+CH3COO]- 894.50005 258.3
[M+Na-2H]- 856.46087 233.5
[M]+ 835.48565 233.8
[M]- 835.48675 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