CID 5238585

Tris[3-(perfluorooctyl)phenyl]phosphine

Structural Information

Molecular Formula
C42H12F51P
SMILES
C1=CC(=CC(=C1)P(C2=CC=CC(=C2)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C3=CC=CC(=C3)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C42H12F51P/c43-19(44,22(49,50)25(55,56)28(61,62)31(67,68)34(73,74)37(79,80)40(85,86)87)13-4-1-7-16(10-13)94(17-8-2-5-14(11-17)20(45,46)23(51,52)26(57,58)29(63,64)32(69,70)35(75,76)38(81,82)41(88,89)90)18-9-3-6-15(12-18)21(47,48)24(53,54)27(59,60)30(65,66)33(71,72)36(77,78)39(83,84)42(91,92)93/h1-12H
InChIKey
VQWYSTZTOSMTTA-UHFFFAOYSA-N
Compound name
tris[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

1515.9862 Da
Monoisotopic Mass

21.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1516.9935 152.5
[M+Na]+ 1538.9754 152.5
[M+NH4]+ 1534.0200 152.5
[M+K]+ 1554.9494 152.5
[M-H]- 1514.9789 152.5
[M+Na-2H]- 1536.9609 152.5
[M]+ 1515.9857 152.5
[M]- 1515.9867 152.5
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