PubChemLite - 322647-82-5 (C39H18F39P)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F)P(C2=CC=C(C=C2)CC(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F)C3=CC=C(C=C3)CC(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C39H18F39P/c40-25(41,28(46,47)37(70,71)72)22(31(52,53)54,32(55,56)57)13-16-1-7-19(8-2-16)79(20-9-3-17(4-10-20)14-23(33(58,59)60,34(61,62)63)26(42,43)29(48,49)38(73,74)75)21-11-5-18(6-12-21)15-24(35(64,65)66,36(67,68)69)27(44,45)30(50,51)39(76,77)78/h1-12H,13-15H2

InChIKey

ZHQHSVFPOKMCMF-UHFFFAOYSA-N

Compound name

tris[4-[3,3,4,4,5,5,5-heptafluoro-2,2-bis(trifluoromethyl)pentyl]phenyl]phosphane

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1259.0597	285.5
[M+Na]+	1281.0416	288.3
[M-H]-	1257.0451	297.0
[M+NH4]+	1276.0862	296.9
[M+K]+	1297.0156	300.9
[M+H-H2O]+	1241.0497	272.6
[M+HCOO]-	1303.0506	299.9
[M+CH3COO]-	1317.0663	291.5
[M+Na-2H]-	1279.0271	285.0
[M]+	1258.0519	278.9
[M]-	1258.0529	278.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1259.0597

285.5

[M+Na]+

1281.0416

288.3

[M-H]-

1257.0451

297.0

[M+NH4]+

1276.0862

296.9

[M+K]+

1297.0156

300.9

[M+H-H2O]+

1241.0497

272.6

[M+HCOO]-

1303.0506

299.9

[M+CH3COO]-

1317.0663

291.5

[M+Na-2H]-

1279.0271

285.0

[M]+

1258.0519

278.9

[M]-

1258.0529

278.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

322647-82-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe